Updated weekly. Please contact Jongwoo Park to update the group news.
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.