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Hydrogen hydrate inhibition and molecular modeling studies

Author: YanKeFeng
Tutor: ZhongChongLi
School: Beijing University of Chemical Technology
Course: Chemical Engineering
Keywords: Gas hydrate Molecular modeling Inhibitors Steady surface Hydrogen Storage
CLC: TE81
Type: Master's thesis
Year: 2005
Downloads: 337
Quote: 1
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Abstract


Studies on the mechanism of inhibition of the formation of gas hydrate storage and transportation as well as oil and gas industry has a very important significance, and analyze certain conditions hydrate - hydrogen energy system equilibrium and stable structure for hydrogen hydrate provide theoretical support . In this paper, molecular modeling to study the mechanism of inhibition of gas hydrate inhibition effects and the stability of the structure and hydrogen hydrate hydrogen storage capacity . Molecular dynamics (MD) simulation method determines the structure H- (SH) a stable gas hydrate crystal growth plane (001 ) . Systematic study of 277 K when PVCap, PEO and PVP Three kinetic inhibitors influence this plane . Analog display inhibitor oxygen to form hydrogen bonds with the surface of the water molecules , thereby destroying the stability of the structure , resulting in the collapse of hydrate cage structure , the effect to inhibit hydrate formation . Comparison of three different kinetic hydrate inhibitors on SH inhibition inhibitory effect obtained in order of : PVCap> PEO> PVP. Based on this study PVCap gas hydrate structure type Ⅰ (S Ⅰ), structure type Ⅱ (S Ⅱ) and SH three different polymorphs inhibitory effect . Analog found to inhibit the effect of the order is : SH> S Ⅰ> S Ⅱ. By MD simulations of different coverage under PVCap inhibitory effect of SH hydrate . From the microscopic point of simulation studies PVCap coverage under different conditions of movement , come to different coverage of the inhibitory effect is: 50% > 25% > 75 %> 100%. I.e. when the coverage is 50% inhibition kinetics of the best inhibitor . S Ⅰ and SH by hydrogen hydrate simulations to find the hydrogen form hydrates than

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CLC: > Industrial Technology > Oil and gas industry > Oil, natural gas storage and transportation > Oil and gas storage and transportation of oil and gas properties and composition determination
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