Updated weekly. Please contact Xuqing Cai or Akriti Sarswat to update the group news.
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JY Chng and David Sholl published a paper titled Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks in ACS Applied Materials & Interfaces. Congratulations!
Zhenzi Yu, Shubham Jamdade, Xiaohan Yu, Xuqing Cai and David Sholl published a paper titled Efficient Generation of Large Collections of Metal–Organic Framework Structures Containing Well-Defined Point Defects in Journal of Physical Chemistry Letters. Congratulations!
Zhenzi Yu successfully defended his Ph.D. dissertation. Congratulations, Dr. Yu!
Ifayoyinsola Ibikunle successfully defended her Ph.D. dissertation. Congratulations, Dr. Ibikunle!
David Sholl and Hanjun Fang filed a patent with ExxonMobil titled Adsorbent materials and methods of adsorbing carbon dioxide. Congratulations!
Yutao Gong, Xuqing Cai, Wenqin You, Ryan Lively, Krista Walton and David Sholl published a paper titled Selective Uptake of Ethane/Ethylene Mixtures by UTSA-280 is Driven by Reversibly Coordinated Water Defects in Chemistry of Materials. Congratulations!
Dai Tang, David Sholl and Randall Snurr published a paper titled Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials in Journal of Chemical Theory and Computation. Congratulations!
Shubham Jamdade, Hanjun Fang, Salah Eddine Boulfelfel and David Sholl published a paper titled Identifying High-Performance Metal–Organic Frameworks for Low-Temperature Oxygen Recovery from Helium by Computational Screening in Industrial & Engineering Chemistry Research. Congratulations!
Jifeng Sun, Farhad Gharagheizi, Hanjun Fang and David Sholl published a paper titled Development of Porous Crystalline Materials for Selective Binding of O2 from Air in The Journal of Physical Chemistry C. Congratulations!
Zhenzi Yu, Kai Cui, J. R. Schmidt, David Sholl, and Ryan Lively published a paper titled Assessment of Acid Gas Adsorption Selectivities in MIL-125-NH2 in The Journal of Physical Chemistry C. Congratulations!
Xiaohan Yu, Raghu Thyagarajan, Zhenzi Yu, Shubham Jamdade and Chao-Wen Chang gave research talks at AICHE in Phoenix, AZ. Congratulations!
Ifayoyinsola Ibikunle, Yuhan Yang and David Sholl published a paper titled Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals in ACS Applied Materials & Interfaces. Congratulations!
Yuhan Yang, Ifayoyinsola Ibikunle and David Sholl published a paper titled Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks in ACS Applied Materials & Interfaces. Congratulations!
Farhad Gharagheizi, Zhenzi Yu and David Sholl published a paper titled Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal–Organic Frameworks in ACS Applied Materials & Interfaces. Congratulations!
Dai Tang, Jifeng Sun and David Sholl published a paper titled Metal - Organic Framework Integrating Ionic Framework and Bimetallic Coupling Effect for Highly Efficient Oxygen Evolution Reaction in Advance Science . Congratulations!
Xuqing Cai and David Sholl published a paper titled Point Defects Control Guest Molecule Diffusion in the 1D Pores of Zn(tbip) in The Journal of Physical Chemistry C. Congratulations!
David Sholl published a paper titled Kinetic Model of Acid Gas Induced Defect Propagation in Zeolitic Imidazolate Frameworks in The Journal of Physical Chemistry Letters . Congratulations!
Yuhan Yang successfully defended her Ph.D. dissertation. Congratulations, Dr. Yang!
Raghu Thyagarajan and David Sholl published a paper titled How Reproducible are Surface Areas Calculated from the BET Equation? in Advanced Materials. Congratulations!
Sihoon Choi, David Sholl and Andrew Medford published a paper titled Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks in The Journal of Chemical Physics. Congratulations!
Jongwoo Park, David Sholl, Matthew Realff and Krista Walton published a paper titled Discrepancy quantification between experimental and simulated data of CO2 adsorption isotherm using hierarchical Bayesian estimation in Separation and Purification Technology. Congratulations!
Zhenzi Yu, David Sholl and Krista Walton published a paper titled Effect of Loading on the Water Stability of the Metal–Organic Framework DMOF-1 [Zn(bdc)(dabco)0.5] in The Journal of Physical Chemistry Letters. Congratulations!
Raghu Thyagarajan and David Sholl published a paper titled Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials in The Journal of Physical Chemistry C. Congratulations!
Raghu Thyagarajan, a Post-doc researcher in Sholl group, won 1st place in Oral Presentations at 2022 Graduate Research Symposium. Congratulations to Raghu!
Chao-Wen Chang, Zhenzi Yu, David Sholl and Ryan Lively published a paper titled Accelerating Solvent Selection for Type II Porous Liquids in Journal of the American Chemical Society. Congratulations!
David Sholl and Ryan Lively published a paper titled Exemplar Mixtures for Studying Complex Mixture Effects in Practical Chemical Separations in JACS Au. Congratulations!
Omar Knio, David Sholl, Christopher Jones and Sankar Nair published a paper titled Single-walled zeolitic nanotubes in Science. Congratulations!
Yuhan Yang and David Sholl published a paper titled A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities in Journal of Materials Chemistry A. Congratulations!
Zhenzi Yu, Salah Boulfelfel and David Sholl published a paper titled Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models in ACS Applied Materials & Interfaces. Congratulations!
Farhad Gharagheizi and David Sholl published a paper titled Comprehensive Assessment of the Accuracy of the Ideal Adsorbed Solution Theory for Predicting Binary Adsorption of Gas Mixtures in Porous Materials in Industrial & Engineering Chemistry Research. Congratulations!
Salah Boulfelfel, John Findley, Hanjun Fang, Alan Daou and David Sholl published a paper titled A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy in The Journal of Physical Chemistry C. Congratulations!
John Findley and David Sholl published a paper titled Computational Screening of MOFs and Zeolites for Direct Air Capture of Carbon Dioxide under Humid Conditions in The Journal of Physical Chemistry C. Congratulations!
Arvind Ganesan, Zhenzi Yu, Souryadeep Bhattacharyya, David Sholl and Sankar Nair published a paper titled Controlled Demolition and Reconstruction of Imidazolate and Carboxylate Metal–Organic Frameworks by Acid Gas Exposure and Linker Treatment in Industrial & Engineering Chemistry Research. Congratulations!
Chenkai Gu and David Sholl published a paper titled High-Throughput Screening of Anion-Pillared Metal–Organic Frameworks for the Separation of Light Hydrocarbons in The Journal of Physical Chemistry C. Congratulations!
Our 2nd year Ph.D. students - Xuqing Cai, Chao-wen Chang, Alan Daou and Shubham Jamdade completed their Ph.D. proposals. Congratulations on their successful completion, and wish best lucks on their further research.
Xiaohan Yu, Sihoon Choi, a collaborative student from Dr. Medford's group, Dai Tang and David Sholl published a paper titled Efficient Models for Predicting Temperature-Dependent Henry’s Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal–Organic Frameworks in The Journal of Physical Chemistry C. Congratulations!
Dai Tang and David Sholl published a paper titled Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning in Science Advances. Congratulations!
Zhenzi Yu and David Sholl published a paper titled Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal–Organic Frameworks in Chemistry of Materials. Congratulations!
Dai Tang and David Sholl published a paper titled Adsorption space for microporous polymers with diverse adsorbate species in npj Computational Materials. Congratulations!
John Findley, Salah Boulfelfel, Hanjun Fang and David Sholl published a paper titled A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy in The Journal of Physical Chemistry C. Congratulations!
Raghu Thyagarajan and David Sholl published a paper titled How Reproducible Are Surface Areas Calculated from the BET Equation? in ChemRxiv. Congratulations!
Alan Daou, John Findley, Hanjun Fang, Salah Boulfelfel and David Sholl published a paper titled Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites in The Journal of Physical Chemistry C. Congratulations!
Chenkai Gu, Zhenzi Yu and David Sholl published a paper titled Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation in ACS Applied Materials & Interfaces. Congratulations!
Dai Tang, Farhad Gharagheizi and David Sholl published a paper titled Adsorption-Based Separation of Near-Azeotropic Mixtures—A Challenging Example for High-Throughput Development of Adsorbents in The Journal of Physical Chemistry B. Congratulations!
Jongwoo Park and David Sholl published a paper titled Analysis of Energetics and Economics of Sub-ambient Hybrid Post-Combustion CO2 Capture in Authorea Preprints. Congratulations!
Muhammad Shahzad Yaseen, Jifeng Sun, Hanjun Fang and David Sholl published a paper titled First-principles study of electronic and optical properties of ternary compounds AuBX2 (X = S, Se, Te) and AuMTe2 (M = Al, In, Ga) in Solid State Sciences. Congratulations!
Xuqing Cai, Farhad Gharagheizi and David Sholl published a paper titled A Collection of More than 900 Gas Mixture Adsorption Experiments in Porous Materials from Literature Meta-Analysis in Industrial & Engineering Chemistry Research. Congratulations!
Jifeng Sun, Hanjun Fang and David Sholl published a paper titled Spin-Crossover Effects in Reversible O2 Binding on a Dinuclear Cobalt(II) Complex in The Journal of Physical Chemistry C. Congratulations!
Our 2nd year Ph.D. students - Arvind, Zhenzi and Yuhan completed their Ph.D. proposals. Congratulations on their successful completion, and wish best lucks on their further research.
Lucas W. Bingel, a collaborative student from Dr. Walton's group, Andrew Chen, a former member of our group, Mayank Agrawal and David Sholl published a paper titled Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis in Journal of Chemical & Engineering Data. Congratulations!
Raghu Thyagarajan and David Sholl published a paper titled A Database of Porous Rigid Amorphous Materials in Chemistry of Materials. Congratulations!
Alan, Ph.D. student in Sholl group, had successfully passed the Ph.D. qualifying exams. Congratulations and best wishes on further progresses throughout Ph.D. course!
Chu Han, Yuhan Yang and David Sholl published a paper titled Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks – A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs in The Journal of Physical Chemistry C. Congratulations!
John Findley, a Ph.D. candidate in Sholl group became new Ph.D.'s at Georgia Tech ChBE and he is also going to work as a post-doc in the group. Congratulations John!
Omar Knio, Hanjun Fang, Salah Eddine Boulfelfel and David Sholl published a paper titled Molecular Dynamics Investigation of Surface Resistances in Zeolite Nanosheets in The Journal of Physical Chemistry C. Congratulations!
Anny Liu and David Sholl published a paper titled Tuning the Wettability of Metal-Organic Frameworks via Defect Engineering for Efficient Oil/Water Separation in ACS Applied Materials & Interfaces. Congratulations!
Wenqin You and David Sholl published a paper titled Using Site Heterogeneity in Metal-Organic Frameworks with Bimetallic Open Metal Sites for Olefin/Paraffin Separations in Applied Nano Materials. Congratulations!
Wenqin You and Omar Knio, Ph.D. candidates in Sholl group became new Ph.D.'s at Georgia Tech ChBE. Congratulations Wenqin and Omar!
Wenqin You and David Sholl published a paper titled Tuning the Structures of Metal–Organic Frameworks via a Mixed-Linker Strategy for Ethylene/Ethane Kinetic Separation in Chemistry of Materials. Congratulations!
David Sholl published a paper titled Watching Water, Sodium, and Chloride Passing through a Graphitic Pore in Matter. Congratulations!
Jongwoo Park, Mayank Agrawal and David Sholl published a paper titled Impact of Intrinsic Framework Flexibility for Selective Adsorption of Sarin in Non-Aqueous Solvents using Metal-Organic Frameworks in Physical Chemistry Chemical Physics. Congratulations!
Farhad Gharagheizi, Dai Tang and David Sholl published a paper titled Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals in The Journal of Physical Chemistry C. Congratulations!
Xiaohan, Chao-wen, Shubham and Xuqing, Ph.D. students in Sholl group, had successfully passed the Ph.D. qualifying exams. Congratulations and best wishes on further progresses throughout Ph.D. course!
Hanjun Fang, John Findley and David Sholl published a paper titled A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO2 Adsorption in Ammonium ZSM-5 in The Journal of Physical Chemistry Letters. Congratulations!
Jongwoo Park and David Sholl published a paper titled How Well Do Approximate Models of Adsorption-based CO2 Capture Processes Predict Results of Detailed Process Models? in Industrial & Engineering Chemistry Research. Congratulations!
Mayank Agrawal, Rebecca Han and David Sholl published a paper titled Does repeat synthesis in materials chemistry obey a power law? in Proceedings of the National Academy of Sciences of the United States of America. Congratulations!
Jifeng Sun, Hanjun Fang and David Sholl published a paper titled Understanding Dealumination Mechanisms in Protonic and Cationic Zeolitesin The Journal of Physical Chemistry C. Congratulations!
Jongwoo Park and David Sholl published a paper titled Hierarchical Bayesian Estimation for Adsorption Isotherm Parameter Determinationin Chemical Engineering Science. Congratulations!
Mayank and Jongwoo, Ph.D. candidates in Sholl group became new Ph.D.'s at Georgia Tech ChBE. Congratulations Mayank and Jongwoo!
Souryadeep Bhattacharyya, a former post-doctoral fellow in Sholl group, and David Sholl published a paper titled Quantitative Correlations for the Durability of Zeolitic Imidazolate Frameworks in Humid SO2in Industrial & Engineering Chemistry Research. Congratulations!
David Sholl published a paper titled Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal Organic Framework Database: CoRE MOF 2019in Journal of Chemical & Engineering Data. Congratulations!
Mayank Agrawal, Salah Eddine Boulfelfel and David Sholl published a paper titled Determining Diffusion Coefficients of Chemical Warfare Agents in Metal-Organic Frameworksin The Journal of Physical Chemistry Letters. Congratulations!
Prof. David Sholl gave the Doumas Lecture in the Department of Chemical Engineering at Virginia Tech. He al gave an invited talk in a focus session on Data Reproducibility at the AVS Annual Symposium in Columbus, Ohio, and a seminar in the Department of Chemical and Environmental Engineering at the University of Arizona in Tucson, Arizona.
Welcome to five new members who are joining Sholl group in 2019. Xiaohan Yu, Chao-Wen Chang and Shuhbam K Jamdade (1st year Ph.D. students in ChBE), Haozhi Wang (visiting student from Dalian University of Technology) and Chenkai Gu (visiting student from Huazhong University of Science and Technology). Welcome!
Krishna Jayachandrababu, Rebecca Han, Souryadeep Bhattacharyya and David Sholl published a paper titled Synthesizing New Hybrid Zeolitic Imidazolate Frameworks by Controlled Demolition and Reconstructionin ACS Applied Materials Letters. Congratulations!
Mayank Agrawal and David Sholl published a paper titled Effect of intrinsic flexibility on adsorption properties of metal-organic frameworks at dilute and non-dilute loadings in ACS Applied Materials & Interfaces. Congratulations!
Alex Hyla, a former post-doctoral fellow in Sholl group, Hanjun Fang, Salah Boulfelfel, and David Sholl published an article titled Significant Temperature Dependence of the Isosteric Heats of Adsorption of Gases in Zeolites Demonstrated by Experiments and Molecular Simulations in The Journal of Physical Chemistry C. Congratulations!
Dai Tang and David Sholl published a paper titled Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Crosslinked Polymers in The Journal of Physical Chemistry C. Congratulations!
Jungseob So, a former graduate student in Sholl group co-advised by Dr. Sievers, published a paper entitled In-situ ATR-IR study of surface reaction during aqueous phase reforming of glycerol, sorbitol and glucose over Pt/Al2O3 in Molecular Catalysis. Congratulations!
Zhenzi and Yuhan, Ph.D. students in Sholl group, had successfully passed the Ph.D. qualifying exams. Congratulations and best wishes on further progresses throughout Ph.D. course!
Ross Verploegh, Ryan P. Lively and David S. Sholl published an article titled Sorption and Transport of Vapors in ZIF-11: Adsorption, Diffusion, and Linker Flexibility in The Journal of Physical Chemistry C. Congratulations!
Rebecca Han, Krista S. Walton and David S. Sholl published an article titled Does Chemical Engineering Research Have a Reproducibility Problem? in Annual Review of Chemical and Biomolecular Engineering. Congratulations!
Ross Verploegh, Salah Boulfelfel and David S. Sholl published an article titled Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT Parameterized Force Field in The Journal of Physical Chemistry C. Congratulations!
Rebecca Han, and David S. Sholl, in collaboration with scholars from the University of Wisconsin, published an article titled Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks in The Journal of Physical Chemistry C. This is the Sholl group's 225th paper since moving to Georgia Tech in 2008. Congratulations!
Omar Knio, a PhD candidate in Sholl group, won 2nd place in Poster Presentations at 2019 Graduate Research Symposium. Congratulations to Omar!
Hongjian Tang, Hanjun Fang, and David S. Sholl published an article titled Predictions of Hg0 and HgCl2 Adsorption Properties in UiO-66 from Flue Gas Using Molecular Simulations in The Journal of Physical Chemistry C. Congratulations!
Souryadeep Bhattacharyya, Rebecca Han, and David Sholl along with other Georgia Tech researchers published an article titled Stability of Zeolitic Imidazolate Frameworks in NO2 in The Journal of Physical Chemistry C. Congratulations!
Lalit Darunte, a Ph.D. alumni from Sholl group co-advised by Drs. Walton and Jones, published an article titled Moving Beyond Adsorption Capacity in Design of Adsorbents for CO2 Capture from Ultradilute Feeds: Kinetics of CO2 Adsorption in Materials with Stepped Isotherms in Industrial & Engineering Chemistry Research. Omar Knio, a Ph.D. candidate in Sholl group, published a paper titled A Database of Computation-Ready 2D Zeolitic Slabs in Chemistry of Materials. Yang (Anny) and Wenqin, Ph.D. candidates in Sholl group, published an article titled In silico Prediction of Structural Properties of a Racemic Porous Organic Cage Crystal in The Journal of Physical Chemistry C. Congratulations to all!
Yang (Anny) and Chu, Ph.D. candidates in Sholl group, and Souryadeep, a Ph.D. candidate co-advised by Drs. Sholl and Nair, became new Ph.D.'s at Georgia Tech ChBE. Congratulations Yang, Chu, and Souryadeep!
Dr. David Sholl gave a seminar in the Department of Chemical Engineering at Oklahoma State University in Stillwater, Oklahoma. In 2018, he visited 23 academic chemical engineering departments promoting ChBE's accomplishments and doing recruiting for ChBE's graduate programs and faculty.
Dr. David Sholl visited the Department of Chemical Engineering at Imperial College in London and the Department of Chemical Engineering and Biotechnology at the University of Cambridge. He gave a seminar in the Department of Chemical Engineering at University College London.
Wenqin You, Yang Liu, Joshua D. Howe, Dai Tang, and David S. Sholl published an article titled Tuning Binding Tendencies of Small Molecules in Metal-Organic Frameworks with Open Metal Sites by Metal Substitution and Linker Functionalization in The Journal of Physical Chemistry C. This paper provides useful insights into the variations in binding energies that are achievable by metal substitution in this broad class of MOFs, as well as pointing towards feasible adsorption-based separation strategies for complex molecular mixtures. Congratulations!
Welcome to five new members who are joining Sholl group in 2018. Zhenzi Yu, Yuhan Yang (1st year Ph.D. students in ChBE), Arvind Ganesan (1st year Ph.D. student in ChBE co-advised by Drs. Nair and Sholl), Alan Daou (a graduate student in ISYE transferring to ChBE Ph.D. program), and Xuqing Cai (ChBE MS student). Welcome!
Mayank Agrawal, a Ph.D. candidate in Sholl group, published an article titled How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior? in The Journal of Physical Chemistry C. This paper examines how effectively common chemical warfare agent (CWA) simulants mimic the adsorption properties of Sarin and Soman. Congratulations!
Professor David Sholl has been elected to serve on the Board of Directors of AIChE from 2019-2021. He also gave a seminar in the Department of Chemical Engineering at the University of Connecticut in Storrs, Connecticut.
Professor David Sholl has been selected as the Chair of the inaugural Gordon Research Conference on Chemical Separations, which will take place in Spring 2020.
Professor David Sholl, in conjunction with Professor Julia Kubanek from the College of Sciences, took a group of faculty from Georgia Tech to the Oak Ridge National Laboratory for a day of discussions related to future research partnerships in separations, catalysis, and computing.
Professor David Sholl was an invited speaker at the Frontiers of Molecular Engineering meeting hosted by the University of Chicago and the Royal Society of Chemistry. Prof. Sholl also gave a seminar in the Department of Chemical Engineering at the University of Alberta in Edmonton, Alberta, Canada.
Sholl group welcomes Muhammad Shahzad Yaseen who is a PhD student in Condensed Matter Physics from GC University, Lahore, Pakistan. Muhammad will be visiting us until the end of February, 2019. His research focuses on next generation materials for photovoltaic applications. Welcome!
Dr. Sholl gave the Samuel W. Parr Lecture in the Department of Chemical and Biomolecular Engineering at the University of Illinois in Champaign, Illinois. His talk was entitled "Expanding the chemical palette for reliable adsorption-based separations."
Sholl grouop welcomes Dr. Raghu Thyagarajan as a postdoctoral researcher. Raghu got his Ph.D. from U. Mass Amherst and most recently was a postdoc working with Prof. Ilja Siepmann at U. Minnesota. His doctoral work focused on modeling the directed assembly of colloidal particles using machine learning and molecular simulation techniques. He will work on quantum chemistry and molecular modeling techniques to describe molecular adsorption and reactions in zeolites and related porous materials. Welcome!
Yang (Anny) Liu, a Ph.D. candidate in Sholl group, gave invited presentation at the I&EC Graduate Student Awards Symposium during the American Chemical Society (ACS) Meeting in Boston.
Prof. David Sholl won the AIChE Institute Award for Excellence in Industrial Gases Technology for 2018. This award will officially be given at the AIChE Annual Meeting. Congratulations to Dr. Sholl and to the entire group members!
Sholl group welcomes Dr. Jifeng Sun as a new postdoc! Jifeng received his PhD from Florida State and most recently has been a postdoc at the University of Missouri. Jifeng is going to work on one of ExxonMobil supported projects.
Xiaofei Jing, a former visiting scholar in Sholl group, and David Sholl published an article titled Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks in The Journal of Physical Chemistry C. It investigated the adsorption of pure SO2 and H2S and their selective adsorption from various gas mixtures by porous aromatic frameworks (PAFs) using grand canonical Monte Carlo (GCMC) simulations and first-principles density functional theory calculations. Congratulations!
Chu Han, Ross Verploegh, and David Sholl published an article titled Assessing the impact of point defects on molecular diffusion in ZIF-8 using molecular simulations in The Journal of Physical Chemistry Letters. It investigated the influence of point defects on the diffusion of molecules including water, hydrocarbons, and acid gases in zeolitic imidazolate framework-8 (ZIF-8) using molecular simulations. Congratulations!
Professor David Sholl has been reappointed for a second five-year term as School Chair of ChBE by Dean Steve McLaughlin and the College of Engineering.
Professor David Sholl is featured in a CoE Cares Spotlight discussing his new novel Polyphony. Amazon describes it as "a fast-paced novel confronting the challenges of modern drug discovery, the vital nature of life-prolonging medicines, and ultimately the limits of knowledge."
Souryadeep Bhattacharyya, Rebecca Han, Krishna C. Jayachandrababu, David S. Sholl, and more Georgia Tech researchers published an article titled Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics in Chemistry of Materials. It presents a generalized and quantitative investigation of the kinetic and thermodynamic acid gas stability of a diverse range of zeolitic imidazolate framework (ZIF) materials. Congratulations!
Hanjun Fang, Rohan Awati, Salah Boulfelfel, and David S. Sholl published an article titled First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites in The Journal of Physical Chemistry C. It demonstrates an approach to develop force fields based on periodic first-principles calculations that can accurately predict both adsorption and diffusion properties in crystalline nanoporous materials using CH4 in siliceous zeolites as an example. Congratulations!
John Findley and David Sholl published an article titled The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites in The Journal of Physical Chemistry C. It introduces the effect of Al ordering in a range of industrially relevant zeolites on CO2 adsorption using molecular simulations based on high quality force fields and shows CO2 adsorption isotherms can be used to distinguish between different degrees of Al ordering. Congratulations!
Lalit Darunte, a Ph.D. candidate in Sholl group co-advised by Dr. Jones and Dr. Walton, and Jungseob So, a Ph.D. candidate in Sholl group co-advised by Dr. Sievers, became new Ph.D.'s at Georgia Tech as of today! Congratulations Lalit and Jungseob!
Many ChBE grad students and faculty participated in the Georgia Tech Pi Mile. Dr. Sholl was one of the five fastest faculty members!
Dai Tang, Ying Wu, Ross Verploegh, and David Sholl published an article titled Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules in ChemSusChem. It introduces highly computationally efficient methods that can predict the binary mixture adsorption of a diverse range of molecules with far less computation than tranditional molecular simulations in a large collection of MOF materials. Congratulations for a nice work!
Lori Federico, assistant to school chair and also a program coordinator for Sigma Xi - Georgia Tech Chapter, received a Certificate of Recognition and Award ($1,000) for her service to the Georgia Tech Chapter of Singma Xi - The Scientific Research Honor Society. Sholl group congratulates her winning an award and her contributions to the entire group!
Wenqin You, Yang (Anny) Liu, Joshua Howe, and David Sholl published an article titled Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framework Materials with Oepn Cu Sites in The Journal of Physical Chemistry C. This demonstrates the capability of DFT to assess the binding energy of ethylene, water, and carbon monoxide on a set of more than 60 MOFs with open Cu sites in the form of Cu dimers. By understanding the competitive adsorption of these species contained in hydrocarbon feed streams, it enables to resolve the challenge in adsorptive separation of olefin/paraffin in open metal site MOFs. Congratulations for a nice work!
Souryadeep Bhattacharyya, a Ph.D. candidate in Sholl group co-advised by Dr. Nair, is winner of the International Student Leadership Award, to be presented by Georgia Tech's Office of International Education on April 23 at the Up with the White and Gold Ceremony. Congratulations!
Ross Verploegh, Ying Wu, former graduate students in Sholl group, Salah Boulfelfel, a post-doctoral fellow in Sholl group, and David Sholl published an article titled Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations in The Journal of Physical Chemistry C. This work demonstrates for the first time that atomistic simulations are capable of quantitatively predicting self-diffusion in binary mixed-linker ZIFs. Congratulations for a nice work!
Souryadeep Battacharyya, a Ph.D. candidate in Sholl group co-advised by Dr. Nair, was selected as the 2nd place winner of the 30th Graduate Research Symposium, held February 22-23 (2018), for his poster presentation. Congratulations!
Chu Han, a Ph.D. candidate in Sholl group, published an article titled Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations in The Journal of Physical Chemistry C. This work in collaboration with Schmidt group at University of Wisconsin-Madison conducted a comprehensive study utilizing dispersion-corrected DFT calculations to investigate the chemical stability of bulk ZIFs and their external surfaces under conditions of acid-gas exposure. Congratulations for a nice work!
Dr. Sholl joined the first meeting of a new NAS Study Committee on the "Future of Separations Research" held in Washington D.C.
Dr. Sholl gave a seminar to the Materials Genome Initiative Group at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland. He also gave a plenary lecture at the Department of Energy (DOE) Basic Energy Sciences (BES) Separations PIs' Meeting in Washington D.C.
Dr. Sholl wrote an editorial article in Langmuir titled "Writing Theory and Modeling Papers For Langmuir - The Good, The Bad and The Ugly". The editorial covers perspectives as writers, readers and editors on how to write excellent theory and modeling papers for Langmuir which will be useful to authors and also to journal reviewers. Find this interesting article here.
Andrew Chen, a Ph.D. student in Sholl group, had successfully passed the Ph.D. qualifying exam. Congratulations and best wishes on further progresses throughout Ph.D. course!
Recent work by Jongwoo Park, Joshua Howe and Prof. David Sholl on reproducibility in materials chemistry has been covered in news stories in Chemistry World (Click for link) and Chemical & Engineering News (Click for link).
Prof. David Sholl gave an invited talk at a workshop titled "New Vistas In Molecular Thermodynamics," sponsored by the Humboldt Foundation at UC-Berkeley. His talk was titled "Does chemical engineering have a reproducibility problem?"
Sholl group welcomes Dr. Anh Pham as a new postdoctoral fellow. Anh will be working on a modeling zeolites in collaboration with Hanjun, Salah, John, and our collaborators at ExxonMobil. Welcome!
A recent research in Sholl group was developed as a press release via Georgia Tech News Center. The research news was titled One in Five Materials Chemistry Papers May be Wrong, Study Suggests. The study's results were published in the journal Chemistry of Materials entitled How Reproducible Are Isotherm Measurements in Metal-Organic Frameworks? by Jongwoo Park, Joshua D. Howe, and David S. Sholl.
Mayank Agrawal, Souryadeep Bhattacharyya, Ph.D. candidates in Sholl group, and Krishna Jayachandrababu, a post doctoral fellow in Sholl group, published an article titled Liquid Phase Multicomponent Adsorption and Separation of Xylene Mixtures by Flexible MIL-53 Adsorbents in The Journal of Physical Chemistry C as co-first authors with Dr. Walton and Dr. Nair's groups in Georgia Tech. Congratulations for a nice work!
Dr. Jeong Woo Han, a Ph.D. graduate alumni in Sholl group, becomes an associate professor at POSTECH in Korea as of Feb. in 2018. Dr. Han has made outstanding achievements while being in the Sholl group and also as an associate professor in the University of Seoul, Korea. Sholl group wishes best luck for Dr. Han with this wonderful news. Congratulations!
Dr. David Sholl made a presentation to the National Academies Committee on "Reproducibility and Replicability in Science" at the NAS Headquarters in Washington D.C. You can find video and slides for Dr. Sholl's presentation here.
Anny Liu, a Ph.D. candidate in Sholl group, published an article titled Formation Mechanisms and Defect Engineering of Imine-based Porous Organic Cages in Chemistry of Materials as a co-first author with Guanghui Zhu, a Ph.D. candidate in Dr. Lively's group. The paper demonstrates nice joint work of experiments and simulations. Congratulations for a nice work!
Sholl group welcomes Andrew Chen, a first year ChBE Ph.D. student, for joining our group. Welcome!
Dr. Farhad Gharagheizi joined the Sholl research group as a postdoctoral fellow after completing his first postdoc at Texas Tech University. His research studies mainly focused on data-driven molecular modeling. He will be using molecular modeling, machine learning, and empirical modeling to describe chemical separations and adsorption. Welcome!
Dr. Walton and Dr. Sholl published a commentary article in Joule, a newly launched journal in 2017 which is a forward-lokking journal that bridges scales and disciplines in ground-breaking energy research. The publication is entitled as Research Challenges in Avoiding "Showstoppers" in Developing Materials for Large-Sacle Energy Applications. Take a moment to go through this insightful article!
Hongjian Tang, a Ph.D. candidate in the School of Energy and Environment at Southeast University in Nanjing, Jiangsu Province, China, will be working in the Sholl Group as a visiting scholar until October 2018. He will work on a research project about the molecular adsorption and separation in nanoporous materials. Welcome!
Krishna Jayachandrababu, Souryadeep Bhattacharyya, Yadong Chiang, David Sholl, and Sankar Nair published a new paper titled Recovery of Acid Gas-Degraded Zeolitic Imidazolate Frameworks by Solvent-Assisted Crystal Redemption (SACRed) in ACS Applied Materials & Interfaces. The paper demonstrates a SACRed methodology to reverse acid gas damage to ZIFs with a high degree of structural and functional recovery. Congratulations for a nice work!
Krishna Jayachandrababu, a graduated Ph.D. (2017) in Nair group and co-advised by Dr. Sholl, won the ChBE Ziegler Award for the best paper (2017) for his paper titled Structural and Mechanistic Differences in Mixed-Linker Zeolitic Imidazolate Framework Synthesized by Solvent Assisted Linker Exchange (SALE) and de novo Routes published in JACS in 2017. The Ziegler Award seminar will be held on November 8th. Congratulations to him for the outstanding news!
Sholl group welcomes Dr. Li Jian to the group as a visiting scholar. Dr. Jian is an Associate Professor in the School of Materials Science and Engineering in Xian Shiyou University, and he will be visiting us for the next 12 months. Welcome!
Joshua Howe, a post-doc in Sholl group, won one of the "Team Science" Awards from EFRC PI meeting with DOE. Congratulations for terrific achievement!
Prof. David Sholl was recognized by the American Chemical Society as one of the 10 most prolific authors in the Journal of Physical Chemistry C in the past 5 years. Find more by following the Link. The Journal of Physical Chemistry C (JPCC) currently has an impact factor of 4.536, according to the 2016 Journal Citation Reports.
Ying Wu, Dai Tang, Ross Verploegh, and David Sholl published a journal title "Impacts of Gas Impurities from Piepeline Natural Gas on Methane Storage in Metal-Organic Frameworks during Long-Term Cycling" in The Journal of Physical Chemistry C. The paper examined how accumulation of trace components from pipeline natural gas will impact the performance of MOFs in adsorbed natural gas during long-term cycling. Congratulations!
Ross Verploegh in Sholl group successfully defended his Ph.D. thesis. Ross had joined Georgia Tech at 2012 and his research has focused on predicting adsorbate diffusion in multivariate ZIFs using atomistic simulations. He has made a host of contributions while staying in Sholl group. Congratulations, and wish best luck in his future career!
Ross Verploegh, Ying Wu, and David Sholl published a journal article titled "Lattice-Gas Modeling of Adsorbate Diffusion in Mixed-Linker Zeolitic Imidazolate Frameworks: Effect of Local Imidazolate Ordering" in Langmuir. The journal article also was selected to be featured in ACS Editors' Choice due to its potential for broad public interest.
Dr. Sholl gave a keynote lecture at the 2017 Australia CCS Research Conference in Melbourne, Australia. He also gave a seminar to the Department of Chemistry and Department of Chemical Engineering at the University of Adelaide.
Jongwoo Park, Ryan P. Lively, and David S. Sholl published an article titled Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal-organic frameworks in Journal of Materials Chemistry A. It examines what upper bounds on CO2 swing capacity exist in sub-ambient operation of PSA process via molecular simulation of a large collection of metal-organic frameworks (MOFs).
Jonathan and Shimiao, Ph.D. students in Sholl group, had successfully passed the Ph.D. qualifying exams. Congratulations and best wishes on further progresses throughout Ph.D. course!
Dr. Sholl gave the Miegunyah Public Lecture at the University of Melbourne in Australia. His talk was titled "Chemical Separations - A Critical Component of the World's Energy Budget." He also gave a seminar at Monash University in Melbourne.
Rebecca Han, Anny (Liu) Yang, and Mayank Agrawal, Ph.D. students in Sholl group, will be doing their internship during this summer at Milliken, Chevron, and Prixair, respectively. Best wishes on their new activities!
Rebecca Han, a Ph.D. student in Sholl group, won external fellowship Eastman Graduate Fellowship. Congratulations on an outstanding achievement!
Krishna Jayachandrababu, a Ph.D. student in Nair group and co-advised by Dr. Sholl, published a paper in JACS entitled as Structural and Mechanistic Differences in Mixed-Linker Zeolitic Imidazolate Framework Synthesis by Solvent Assisted Linker Exchange (SALE) and de novo Routes. In this work, the effects of crystal size, temperature, and SALE duration were studied in detail, and a generalizable mechanism for SALE processes in ZIFs is proposed. Congratulations on nice work!
Dr. Sholl chaired six sessions on Process Intensification at the AIChE Spring Meeting in San Antonio, Texas, as part of the official kick-off of RAPID (Rapid Advancement in Process Intensification Deployment), a DOE-funded manufacturing institute led by AIChE. RAPID focuses to increase efficies and lower capital cost through rapid advancement in process intensification deployment.
Dr. Lively and Dr. Sholl recently presented a commentary article in Nature Materials, entitled as From water to organics in membrane separations. This commentary covers membrane materials to achieve various separation processes and their capabilities for processing organic fluids which is expected to expand significantly. Take a moment to go through this insightful article!
Josh Howe and Anny (Yang) Liu, post-doctoral researcher and Ph.D. candidate in Sholl group, have recently published a paper in Journal of Chemical Theory and Computation. It was entitled as Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an "All-Surface" Material. It presents a computational study exploring multiple models of series of MOF-2 nanosheet materials. It leads to an understanding of phenomena unique to MOF surfaces and the importance of the periodicity in these materials in capturing surface-specific adsorption behaviors. Congratulations on their interesting work!
Chemical & Engineering News ran a feature story on Dr. David Sholl's talk "The Secrets of Memorably Bad Presentations". You can watch the lecture presented in the fall 2016 ChBE Seminar Series on YouTube.
Dr. Alex Hyla joined the Sholl group as a new postdoctoral fellow. Alex is a recent Ph.D. graduate from School of Chemistry in Georgia Tech, where he worked with Prof. Jean-Luc Bredas. He is going to be working on our collaborative projects with ExxonMobil. Welcome Alex!
Anny (Yang) Liu, Ph.D. candidate in the Sholl group, won the best presentation award at the 5th International Education Forum on Energy and Environment Science in San Diego. The title of her talk was "Acid Gas Interaction with Metal-Organic Framework Nanosheets as a Model of an All-Surface Material". Congratulations on her outstanding work!
Rebecca Han, Ph.D. candidate in the Sholl group, and Josh Howe, post-doctoral researcher in Sholl group, have recently pulished papers in The Journal of Physical Chemistry C. They were entilted as Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs by Rebecca and Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74 by Josh. Congratulations on their exciting works!
Dr. David Sholl was the Distinguished Keynote Speaker at the 50th anniversary celebrations of the Department of Chemical Engineering and Materials Science at Cal Poly Pomona.
Hui Wang, a Ph.D. candidate in the School of Energy and Power Engineering at Xi'an Jiaotong University in China, has joined our group as a visiting student for next six months. He is currently focusing on gas capture using different multi-scale method. Hui will work on the screening of adsorbents for Simulated Moving Bed (SMB) chromatography while studying in our group. Welcome!
Rebecca Han, Ph.D. candidate in our group, is the winner of the 2016 Ziegler Award for Best Ph.D. Proposal for "Computational Characterization of Disorder and Heterogeneity in Bulk MOF Structures." Congratulations!
We are pleased to welcome two new Ph.D. students to Dr. Sholl's grouop: Shimiao Zhang and Jon Haydak. Shimiao has a BS from Zhejiang University and a MS from McMaster University. Jon ha a BS from University of Florida. Welcome all!
Dr. Sholl gave a fun talk about "The Secrets of Memorably Bad Presentations" at Georgia Tech's ChBE Seminar Series. Here is a link for the seminar available at youtube. Enjoy this fun talk, and hopefully you would learn something valuable from it!
Simon Pang (postdoctoral researcher in the Jones group and Lively group) and Chu Han (Ph.D. graduate student in the Sholl group) recently published the paper "Facet-Specific Stability of ZIF-8 in the Presence of Acid Gases Dissolved in Aqueous Solutions" in Chemistry of Materials. The primary finding of the work is that certain surface facets of ZIF-8 crystals are more resistant to acid-induced degradation than others.
Josh Howe and Ross Verploegh both gave talks at the 252nd American Chemical Society (ACS) National Meeting and Exposition hosted in Philadelphia, PA. Their talks were titled Ab initio Study of Small Molecule Interactions in Mixed-metal Metal-organic Frameworks (ENFL: Division of Energy and Fuels) and Predicting Light Hydrocarbon Diffusion Through Zeolitic Imidazolate Frameworks for Separation Applications (ENFL: Division of Energy and Fuels).
Prof. David Sholl gave invited seminars at the University of Seoul and at Seoul National University in South Korea. Prof. Sankar Nair was a plenary lecturer at the International Zeolite Membrane Meeting in Dalian, China. Prof. David Sholl and ChBE alum Prof. Dun-yen Kang from the National Taiwan University also gave keynote lectures at the meeting.
Mayank Agrawal, one of the current Ph.D. students in our group, participated in a workshop on LAMMPS - titled "Molecular Dynamics for Modern Materials with LAMMPS" - at Temple University, Philadelphia.
Dr. Jin Shang, one of the former postdoctoral fellows in our group, became a professor at the City University of Hong Kong in Hong Kong. Congratulations and we all wish the best luck on his further career.
Dr. David Sholl and Dr. Ryan Lively both gave invited presentations at the Gordon Conference on Membranes in New London, New Hampshire.
Anny Lui and Ross Verploegh both gave talks at the 14th International Conference on Inorganic Membranes (ICIM, 14th edition) hosted at Georgia Tech. Their talks were titled Increased Acid Gas Resistance and Gas separations in Porous Organic Cage Crystals and Predicting Light Hydrocarbon Diffusion Through Zeolitic Imidazolate Frameworks using Classical Atomistic Simulations for Enhanced Membrane Separations.
Our 2nd year Ph.D. students - Anny, Rebecca, and Mayank - completed their Ph.D. proposals. Congratulations on their successful completion, and wish best lucks on their further research.
David Sholl and Ryan Lively, the faculty members in our school, attended the 2nd AltSep workshop on alternative separation methods, hosted by the ACS Green Chemistry Institute in Baltimore, Maryland.
Jongwoo is going to coordinate the group meeting schedules and group news beginning from July 01, 2016.
Dr. Xiaowa Nie has accepted a position as an Associate Professor in the Department of Catalysis Chemistry and Engineering within the School of Chemical Engineering at the Dalian University of Technology in Dalian China.
Congratulations to Xuerong Shi (a former postdoc in our group), whose paper stemming from a collaboration with the Sykes group at Tufts on the adsorption of thioethers on metal surfaces has been accepted for publication in the Journal of Chemical Physics.