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Molecular Simulations Based Pore Structure Characterization of Nanoporous Materials /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Molecular Simulations Based Pore Structure Characterization of Nanoporous Materials /Shivam Parashar.
Author:	Parashar, Shivam,
Description:	1 electronic resource (271 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-05, Section: B.
Notes:	Advisors: Neimark, Alexander V. Committee members: Dignon, Gregory; Guo, Ashley; Ravikovitch, Peter I.
Contained By:	Dissertations Abstracts International86-05B.
Subject:	Computational chemistry.
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31562898
ISBN:	9798342748902

Molecular Simulations Based Pore Structure Characterization of Nanoporous Materials /
Parashar, Shivam,

Molecular Simulations Based Pore Structure Characterization of Nanoporous Materials /Shivam Parashar. - 1 electronic resource (271 pages)

Source: Dissertations Abstracts International, Volume: 86-05, Section: B.

Structural characterization of nanoporous materials in terms of porosity, surface area, pore volume, and pore size distribution is traditionally performed using gas adsorption measurements. This dissertation aims at developing new methods of interpretation of experimentally measured adsorption isotherms using molecular dynamics (MD), Monte Carlo (MC) simulations, and density functional theory (DFT). We focus on theoretical studies of adsorption in two types of nanoporous materials: metal-organic frameworks (MOFs) and organic fractions of shales. First, a new method of pore structure characterization of MOFs is developed based on comparison of experimental isotherm to a kernel of in-silico generated fingerprint isotherms. This method provides valuable information regarding the quality of practical samples in terms of degree of crystallinity and accessibility of pore compartments. An algorithm is devised for calculating the fingerprint isotherms on any MOF structure. Second, mesocanonical ensemble Monte Carlo (MCEMC) is implemented in two open-source software, LAMMPS and RASPA to study adsorption phase transformation like pore filling and capillary condensation. MCEMC method is applied to predict the adsorption isotherm in a series of practical MOF materials. Third, to study the effects of solid framework flexibility a hybrid MD/MC simulation technique has been developed and implemented. Fourth, a multiscale approach is developed by combining MC, DFT, and a macroscopic thermodynamic theory to predict adsorption within kerogen microporous matrix and embedded mesopores accounting for the structure flexibility. The methods developed enhance the understanding of the pore structure and adsorption properties of nanoporous materials and have potential practical applications for pore structure characterization, prediction adsorption properties and ultimately computer-guided design of novel nanoporous materials with advanced properties.

English

ISBN: 9798342748902Subjects--Topical Terms:

881158
Computational chemistry.
Subjects--Index Terms:

Adsorption properties

Molecular Simulations Based Pore Structure Characterization of Nanoporous Materials /
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520 $a Structural characterization of nanoporous materials in terms of porosity, surface area, pore volume, and pore size distribution is traditionally performed using gas adsorption measurements. This dissertation aims at developing new methods of interpretation of experimentally measured adsorption isotherms using molecular dynamics (MD), Monte Carlo (MC) simulations, and density functional theory (DFT). We focus on theoretical studies of adsorption in two types of nanoporous materials: metal-organic frameworks (MOFs) and organic fractions of shales. First, a new method of pore structure characterization of MOFs is developed based on comparison of experimental isotherm to a kernel of in-silico generated fingerprint isotherms. This method provides valuable information regarding the quality of practical samples in terms of degree of crystallinity and accessibility of pore compartments. An algorithm is devised for calculating the fingerprint isotherms on any MOF structure. Second, mesocanonical ensemble Monte Carlo (MCEMC) is implemented in two open-source software, LAMMPS and RASPA to study adsorption phase transformation like pore filling and capillary condensation. MCEMC method is applied to predict the adsorption isotherm in a series of practical MOF materials. Third, to study the effects of solid framework flexibility a hybrid MD/MC simulation technique has been developed and implemented. Fourth, a multiscale approach is developed by combining MC, DFT, and a macroscopic thermodynamic theory to predict adsorption within kerogen microporous matrix and embedded mesopores accounting for the structure flexibility. The methods developed enhance the understanding of the pore structure and adsorption properties of nanoporous materials and have potential practical applications for pore structure characterization, prediction adsorption properties and ultimately computer-guided design of novel nanoporous materials with advanced properties.
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