Molecular Dynamics Simulations of CO2 and Brine Interfacial Tension at High Temperatures and Pressures
Molecular dynamics simulations have been performed to study the interfacial tension of CO2 and brine for a range of temperatures between 303 and 393 K and pressures from 2 to 50 MPa. The ions involved in this study are Na+, Ca2+, and Cl–. The results indicate that the interfacial tension decreases w...
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| Veröffentlicht in: | The journal of physical chemistry. B 2013-05, Vol.117 (18), p.5647-5652 |
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| container_end_page | 5652 |
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| container_issue | 18 |
| container_start_page | 5647 |
| container_title | The journal of physical chemistry. B |
| container_volume | 117 |
| creator | Li, Xuesong Ross, Daniel A Trusler, J. P. Martin Maitland, Geoffrey C Boek, Edo S |
| description | Molecular dynamics simulations have been performed to study the interfacial tension of CO2 and brine for a range of temperatures between 303 and 393 K and pressures from 2 to 50 MPa. The ions involved in this study are Na+, Ca2+, and Cl–. The results indicate that the interfacial tension decreases with increasing pressure under any temperature condition but increases linearly with the molality of the salt solution. The density profiles calculated from the MD simulation results also indicate a positive excess of CO2 and a negative excess of ions at the interface. The charge of the ions was found to have a larger influence than their size on the interfacial tension, a result that consistent with experimental findings. |
| doi_str_mv | 10.1021/jp309730m |
| format | Article |
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The charge of the ions was found to have a larger influence than their size on the interfacial tension, a result that consistent with experimental findings.</description><identifier>ISSN: 1520-6106</identifier><identifier>EISSN: 1520-5207</identifier><identifier>DOI: 10.1021/jp309730m</identifier><identifier>PMID: 23537183</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>Carbon Dioxide - chemistry ; Condensed matter: structure, mechanical and thermal properties ; Exact sciences and technology ; Fluid surfaces and fluid-fluid interfaces ; Molecular Dynamics Simulation ; Physics ; Pressure ; Salts - chemistry ; Surface energy (surface tension, interface tension, angle of contact, etc.) ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) ; Temperature</subject><ispartof>The journal of physical chemistry. 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The charge of the ions was found to have a larger influence than their size on the interfacial tension, a result that consistent with experimental findings.</description><subject>Carbon Dioxide - chemistry</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Exact sciences and technology</subject><subject>Fluid surfaces and fluid-fluid interfaces</subject><subject>Molecular Dynamics Simulation</subject><subject>Physics</subject><subject>Pressure</subject><subject>Salts - chemistry</subject><subject>Surface energy (surface tension, interface tension, angle of contact, etc.)</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><subject>Temperature</subject><issn>1520-6106</issn><issn>1520-5207</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpFkU1PwzAMhiMEYmNw4A-gXJC4FJKmadojjK9JQ0NinCs3dSBTm46kPezf08FgB8vvaz22ZJuQc86uOYv5zWotWK4Eaw7ImMuYRUOow51OOUtH5CSEFWOxjLP0mIxiIYXimRgT89LWqPsaPL3fOGisDvTNNkOhs60LtDV0uogpuIreeeuQzlyH3oC2UNMlujBQFDr6bD8-B9-s0UPXeww_La-DCFt3So4M1AHPdnlC3h8fltPnaL54mk1v5xEIoboozVIsjUpK5JgZzROVmRhQZIwnwPJBS22SUle5AQRdlpBLo5gQvErSHJmYkKvfuWvffvUYuqKxQWNdg8O2DwUXknHJ8nyLXuzQvmywKtbeNuA3xd9tBuByB0DQUBsPTtuw55RIMyXlngMdilXbezdsWHBWbH9T_P9GfAMzXn7P</recordid><startdate>20130509</startdate><enddate>20130509</enddate><creator>Li, Xuesong</creator><creator>Ross, Daniel A</creator><creator>Trusler, J. 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B</addtitle><date>2013-05-09</date><risdate>2013</risdate><volume>117</volume><issue>18</issue><spage>5647</spage><epage>5652</epage><pages>5647-5652</pages><issn>1520-6106</issn><eissn>1520-5207</eissn><abstract>Molecular dynamics simulations have been performed to study the interfacial tension of CO2 and brine for a range of temperatures between 303 and 393 K and pressures from 2 to 50 MPa. The ions involved in this study are Na+, Ca2+, and Cl–. The results indicate that the interfacial tension decreases with increasing pressure under any temperature condition but increases linearly with the molality of the salt solution. The density profiles calculated from the MD simulation results also indicate a positive excess of CO2 and a negative excess of ions at the interface. 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| subjects | Carbon Dioxide - chemistry Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Fluid surfaces and fluid-fluid interfaces Molecular Dynamics Simulation Physics Pressure Salts - chemistry Surface energy (surface tension, interface tension, angle of contact, etc.) Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) Temperature |
| title | Molecular Dynamics Simulations of CO2 and Brine Interfacial Tension at High Temperatures and Pressures |
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