F
Fangyong Yan
Researcher at Carnegie Mellon University
Publications - 7
Citations - 522
Fangyong Yan is an academic researcher from Carnegie Mellon University. The author has contributed to research in topics: Ionic liquid & Ab initio. The author has an hindex of 6, co-authored 7 publications receiving 438 citations. Previous affiliations of Fangyong Yan include University of California, Berkeley & Lawrence Berkeley National Laboratory.
Papers
More filters
Journal ArticleDOI
Mapping of Functional Groups in Metal-Organic Frameworks
Xueqian Kong,Xueqian Kong,Hexiang Deng,Hexiang Deng,Fangyong Yan,Fangyong Yan,Jihan Kim,Joseph A. Swisher,Joseph A. Swisher,Berend Smit,Berend Smit,Omar M. Yaghi,Omar M. Yaghi,Omar M. Yaghi,Jeffrey A. Reimer,Jeffrey A. Reimer +15 more
TL;DR: This combined synthetic, characterization, and computational approach predicts the adsorptive properties of crystalline MTV-MOF systems and is a first step in resolving the more general problem of spatial disorder in other ordered materials, including mesoporous materials, functionalized polymers, and defect distributions within crystalline solids.
Journal ArticleDOI
Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids
James X. Mao,Janice A. Steckel,Fangyong Yan,Nilesh R. Dhumal,Hyung J. Kim,Krishnan Damodaran +5 more
TL;DR: This work systematically investigated the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate ionic liquids using density functional theory and showed that CO2 could be involved in the first step of the reaction mechanism.
Journal ArticleDOI
Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort
Fangyong Yan,Fangyong Yan,Michael Lartey,Krishnan Damodaran,Erik Albenze,Robert L. Thompson,Jihan Kim,Maciej Haranczyk,Hunaid B. Nulwala,David R. Luebke,Berend Smit,Berend Smit +11 more
TL;DR: A classical force field in the framework of OPLS/Amber force fields has been developed to predict ionic liquid properties accurately and the predicted Henry coefficient for CO(2) solubility reproduced the experimentally observed trends.
Journal ArticleDOI
CO2 capture in ionic liquid 1-alkyl-3-methylimidazolium acetate: a concerted mechanism without carbene
TL;DR: Analysis of the termolecular process indicates that the EMI+-to-OAc- proton transfer and the formation of 1-ethyl-3-methylimidazolium-2-carboxylate occur essentially concurrently, and a novel concerted mechanism that does not involve NHC is proposed for CO2 capture.
Journal ArticleDOI
Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps
Fangyong Yan,Michael Lartey,Kuldeep Jariwala,Sage R. Bowser,Krishnan Damodaran,Erik Albenze,David R. Luebke,Hunaid B. Nulwala,Berend Smit,Berend Smit,Berend Smit,Maciej Haranczyk +11 more
TL;DR: The Materials Genome Approach is used to guide the synthesis of triazolium-based ionic liquids (ILs) using an IL property-mapping tool, which merges combinatorial structure enumeration, descriptor-based structure representation and sampling, and property prediction using molecular simulations.