Monte Carlo simulations of simple gases adsorbed onto graphite and molecular models of activated carbon
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DOI: 10.1007/s10450-020-00254-z
Abstract: We had performed GCMC simulations to study the adsorption isotherms, the isosteric heats of argon, methane, nitrogen, carbon dioxide, methanol and water adsorption on molecular models of activated carbons at their boiling points in order… read more here.
Keywords: adsorption; carbon; molecular models; monte carlo ... See more keywords
General Protocol for Constructing Molecular Models of Nanodiscs
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DOI: 10.1021/acs.jcim.1c00157
Abstract: Nanodisc technology is increasingly being applied for structural and biophysical studies of membrane proteins. In this work, we present a general protocol for constructing molecular models of nanodiscs for molecular dynamics simulations. The protocol is… read more here.
Keywords: protocol constructing; molecular models; constructing molecular; protocol ... See more keywords
Multi-criteria optimisation of molecular models of water using a reduced units approach.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00301
Abstract: Multi-criteria optimisation (MCO) is used to parametrise molecular models of water. The set of the best possible compromises between different objectives, the Pareto set, is determined. Calculating Pareto sets for optimisation problems involving molecular simulations… read more here.
Keywords: multi criteria; units approach; models water; water ... See more keywords
Small Crown-Ether Complexes as Molecular Models for Dihydrogen Adsorption in Undercoordinated Extraframework Cations in Zeolites
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DOI: 10.1021/acs.jpcc.0c02815
Abstract: 1:1 metal complexes of small crown-ethers are structurally similar to extraframework sites in metal-exchanged zeolites. Using ab initio calculations, we show that adsorbed molecular hydrogen follow... read more here.
Keywords: extraframework; ether complexes; small crown; crown ether ... See more keywords
A Review of Molecular Models for Gas Adsorption in Shale Nanopores and Experimental Characterization of Shale Properties
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DOI: 10.1021/acsomega.3c01036
Abstract: Shale gas, as a promising alternative energy source, has received considerable attention because of its broad resource base and wide distribution. The establishment of shale models that can accurately describe the composition and structure of… read more here.
Keywords: gas; gas adsorption; molecular models; shale ... See more keywords
The Students' Perceptions Using 3DChemMol Molecular Editor for Construction and Editing of Molecular Models.
Sign Up to like & getrecommendations! Published in 2022 at "Acta chimica Slovenica"
DOI: 10.17344/acsi.2021.7181
Abstract: The paper presents a study in which 54 university students were introduced to a newly developed, free, web-based 3DChemMol molecular editor with a toolbar, which they then evaluated. The tool aims to increase representational competence… read more here.
Keywords: molecular editor; chemistry; 3dchemmol molecular; model ... See more keywords