David S. Sholl Citation name: Sholl, D. S. Affiliation: Georgia Institute of Technology State: GA Country: USA Sessions chaired or co-chaired:Plenary Session: Computational Molecular Science and Engineering Forum2017 Spring Meeting and 13th Global Congress on Process Safety (ISBN: 978-0-8169-1098-4)Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)Process Intensification Keynote2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)Authored:(510a) The Degradation Mechanism of MOFs during Acid Gas Exposure: An Experimental and Computational StudyWilliam P. MounfieldChu HanSimon H. PangUma TumuluriZili WuRyan P. LivelyDavid S. ShollKrista S. WaltonSouryadeep BhattacharyyaSankar NairYang Jiao2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(510c) Facet-Specific Stability of ZIF-8 in the Presence of Acid GasesSimon H. PangChu HanDavid S. ShollChristopher W. JonesRyan P. Lively2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(129g) Effect of Acid Gas Interactions on the Structure and Porosity of ZIF-8David S. ShollSouryadeep BhattacharyyaSankar NairSimon H. PangMichael DutzerChristopher W. JonesKrista S. WaltonRyan P. Lively2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(369d) Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT Derived Force FieldsAmbarish R. KulkarniDavid S. Sholl2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(595a) Progress Towards Ultra-Fast Screening of Porous Sorbents for Chemical SeparationsDavid S. ShollDai Tang2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(675d) Acid Gas Adsorption on Metal–Organic Framework Nanosheets As a Model of an “All-Surface” MaterialYang LiuJoshua HoweLuis FloresDavid A. DixonDavid S. Sholl2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(757c) Heat-Treatment of Defective Uio-66 from Modulated Synthesis:Adsorption and Stability StudiesYang LiuYang JiaoKrista S. WaltonDavid S. Sholl2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(345f) Oriented Growth of Mg2(dobpdc) on Honey-Comb Monolith for CO2 CaptureLalit A. DarunteKrista S. WaltonDavid S. ShollChristopher W. Jones2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(628f) Thermal Modulation in High-Capacity Pressure-Swing Adsorption Via Incorporation of Microencapsulated Phase-Change MaterialStephen J.A. DeWittRyan P. LivelyHéctor Octavio Rubiera LandaDavid S. ShollMatthew J. RealffYoshiaki KawajiriKrista S. WaltonEli CarterJongwoo Park2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(757b) Towards a Generalized Understanding of Acid Gas Interactions with ZIF Materials Souryadeep BhattacharyyaRebecca HanDavid S. ShollSankar Nair2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(739f) Butanol Separation from Multicomponent Vapor Mixtures Using Zeolitic Imidazolate FrameworksSouryadeep BhattacharyyaKrishna Chandran JayachandrababuDavid S. ShollSankar Nair2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(532a) How Reliable Are Isotherm Measurements in Metal-Organic Frameworks?Jongwoo ParkJoshua D. HoweDavid S. Sholl2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(739b) Understanding CO2 in MOF-74: Dynamics and Structure of Adsorbed CO2 with 13C NMR and DFTRobert M. MartiJoshua D. HoweCody R. MorelockMark S. ConradiDavid S. ShollSophia E. HayesKrista S. Walton2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(757e) Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74Joshua D. HoweCody R. MorelockYang JiaoKarena W. ChapmanKrista S. WaltonDavid S. Sholl2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(629c) First Principles Derived, Transferable Force Fields for CO2 Adsorption in Cation-Exchanged ZeolitesHanjun FangPreeti KamakotiStephen CundyPeter I. RavikovitchCharanjit PaurMatthew AronsonDavid S. ShollQuanchang Li2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(708a) Control of Metal-Organic Framework Crystal Structure By Ligand Functionalization: Functionalized HKUST-1 DerivativesAmbarish R. KulkarniYang CaiKrista S. WaltonDavid S. Sholl2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(687b) Thermodynamic Stability of Hypothetical ZIF-8 Polymorphs Using Molecular SimulationsJason GeeDavid S. Sholl2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(731g) Vacuum-Assisted Ion Exchange of Zeolite MembranesSankar NairDavid S. ShollYujun LiuJason S. MooreRavi DixitSeok-Jhin KimJohn Pendergast2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(603f) Insights Into Mechanism of Syngas Reaction On Mo2C Catalysts --- Identifying “Descriptor” Elementary Steps for Complex Reaction SystemsLiwei LiDavid S. Sholl2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(785a) Quantitative Computational Screening of Pd-Based Intermetallic Membranes for Hydrogen SeparationNita ChandrasekharDavid S. Sholl2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(520c) The Effect of Intrinsic Framework Flexibility on Adsorption Properties in Metal-Organic Frameworks: A Computational ExplorationMayank AgrawalDai TangDavid S. Sholl2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(674g) Computational Screening of Metal-Organic Frameworks for Adsorption of Organophosphate Chemical Warfare AgentsDavid S. ShollMayank AgrawalJeffery A. GreathouseJacob A. HarveyDorina F. Sava Gallis2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(739d) In silico Prediction of Structural Properties of Racemic Porous Organic Cage CrystalsYang LiuDavid S. Sholl2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(572c) First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous ZeolitesHanjun FangRohan AwatiSalah Eddine BoulfelfelPeter I. RavikovitchDavid S. Sholl2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(10b) A Database of 2D Zeolite Nanosheets: Development and Applications in High Throughput Separations ScreeningOmar KnioDavid S. ShollSankar NairApaar Shanker2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(260d) The Effect of Aluminum Ordering on Carbon Dioxide Adsorption in ZeolitesJohn FindleyPeter I. RavikovitchDavid S. Sholl2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(189cp) Screening of Nano Porous Materials for Large-Scale Molecular SeparationsDai TangGrit KupganCoray M. ColinaDavid S. Sholl2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(612c) Process Analysis of Amine-Functionalized Adsorbents for CO2 Capture ApplicationsLalit A. DarunteTrisha SenKrista S. WaltonDavid S. ShollMatthew J. RealffChristopher W. Jones2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(532b) Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framework Materials with Open Cu SitesWenqin YouDavid S. ShollYang LiuJoshua D. Howe2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(219b) Hierarchical Bayesian Estimation for Adsorption Isotherm Parameter Determination and Applications to CO2 captureChunkai ShihJongwoo ParkMatthew RealffTomoyuki YajimaYoshiaki KawajiriDavid S. Sholl2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(293a) Controlled Demolition and Reconstruction of Zeolitic Imidazolate Frameworks Via Solvent Assisted Crystal Redemption (SACRed)Krishna Chandran JayachandrababuSouryadeep BhattacharyyaDavid S. ShollSankar Nair2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(674b) Towards a Generalized Understanding of the Acid Gas Stability of Zeolitic Imidazolate Frameworks (ZIFs)Souryadeep BhattacharyyaDavid S. ShollJayraj JoshiSankar NairKrista S. Walton2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(197n) Computational Model of Defect Propagation Mechanisms in ZIF-8Rebecca HanDavid S. ShollJ.R. SchmidtNina Tyminska2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(189cl) Prediction of Hg0 and HgCl2 Adsorption Properties in UiO-66 Using Optimized Force-FieldsHongjian TangHanjun FangDavid S. ShollYufeng Duan2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(11c) High Swing Capacity MIL-101(Cr) Fiber Sorbents for Sub-Ambient CO2 Capture Via RCPSAStephen J.A. DeWittRyan LivelyRohan AwatiMatthew RealffDavid S. Sholl2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(641a) Enhancement of Adsorbed Natural Gas Storage in Defect-Engineered MOFs during Long-Term CyclingYing WuHongxia XiQibin XiaZhong LiDavid S. Sholl2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)