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AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION

Ionic liquids (ILs) are molten salts with melting point below 100℃. They are highly desirable due to its distinctive physico-chemical properties and are widely used in many applications such as in catalysis, electrochemistry, and gas capture. The non-volatility of these salts is one of the important...

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Main Author: MOHD SALEHIN, FITRI NORIZATIE
Format: Thesis
Language:English
Published: 2020
Subjects:
T Technology (General)
Online Access:http://utpedia.utp.edu.my/20497/1/Fitri%20Norizatie%20Mohd%20Salehin_17008492.pdf
http://utpedia.utp.edu.my/20497/
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spelling my-utp-utpedia.204972021-08-30T16:31:59Z http://utpedia.utp.edu.my/20497/ AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION MOHD SALEHIN, FITRI NORIZATIE T Technology (General) Ionic liquids (ILs) are molten salts with melting point below 100℃. They are highly desirable due to its distinctive physico-chemical properties and are widely used in many applications such as in catalysis, electrochemistry, and gas capture. The non-volatility of these salts is one of the important reasons why ILs are being explored for gas capture. Molecular dynamics (MD) simulation is one of the techniques to predict molecular properties of ILs that contributes to gas solubility. In this work, solvation free energies of H2S and CO2 in six cholinium-based amino acids ([Chl][AA]) ILs were computed using Bennet Acceptance Ratio (BAR) method employed in MD simulation. Prior to free energy simulation, the Optimized Potential for Liquid Simulation (OPLS) force fields were successfully validated. 2020-09 Thesis NonPeerReviewed application/pdf en http://utpedia.utp.edu.my/20497/1/Fitri%20Norizatie%20Mohd%20Salehin_17008492.pdf MOHD SALEHIN, FITRI NORIZATIE (2020) AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION. Masters thesis, Universiti Teknologi PETRONAS.
institution Universiti Teknologi Petronas
building UTP Resource Centre
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Petronas
content_source UTP Electronic and Digitized Intellectual Asset
url_provider http://utpedia.utp.edu.my/
language English
topic T Technology (General)
spellingShingle T Technology (General)
MOHD SALEHIN, FITRI NORIZATIE
AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION
description Ionic liquids (ILs) are molten salts with melting point below 100℃. They are highly desirable due to its distinctive physico-chemical properties and are widely used in many applications such as in catalysis, electrochemistry, and gas capture. The non-volatility of these salts is one of the important reasons why ILs are being explored for gas capture. Molecular dynamics (MD) simulation is one of the techniques to predict molecular properties of ILs that contributes to gas solubility. In this work, solvation free energies of H2S and CO2 in six cholinium-based amino acids ([Chl][AA]) ILs were computed using Bennet Acceptance Ratio (BAR) method employed in MD simulation. Prior to free energy simulation, the Optimized Potential for Liquid Simulation (OPLS) force fields were successfully validated.
format Thesis
author MOHD SALEHIN, FITRI NORIZATIE
author_facet MOHD SALEHIN, FITRI NORIZATIE
author_sort MOHD SALEHIN, FITRI NORIZATIE
title AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION
title_short AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION
title_full AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION
title_fullStr AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION
title_full_unstemmed AN INSIGHT INTO SOLUBILITY AND SELECTIVITY OF H2S/CO2 IN CHOLINIUM-BASED AMINO ACID IONIC LIQUIDS FROM MOLECULAR DYNAMICS SIMULATION
title_sort insight into solubility and selectivity of h2s/co2 in cholinium-based amino acid ionic liquids from molecular dynamics simulation
publishDate 2020
url http://utpedia.utp.edu.my/20497/1/Fitri%20Norizatie%20Mohd%20Salehin_17008492.pdf
http://utpedia.utp.edu.my/20497/
_version_ 1739832760683462656
score 13.211869

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