A study of solvation of o-/m-hydroxybenzoic acid in supercritical CO(2)-methanol co-solvent system based on intermolecular interaction by molecular dynamics simulation
文献类型：期刊论文
| 作者 | Wang JY ; Wu ZJ ; Zhao FY |
| 刊名 | journal of supercritical fluids
 |
| 出版日期 | 2011 |
| 卷号 | 58期号:2页码:272-278 |
| 关键词 | CARBON-DIOXIDE LIQUID WATER FLUIDS SOLUBILITY BEHAVIOR GROMACS CO2 |
| ISSN号 | 0896-8446 |
| 通讯作者 | wu zj |
| 中文摘要 | solvation behavior of o-hydroxybenzoic acid (o-hba) and m-hydroxybenzoic acid (m-hba) in co(2) and methanol mixtures was investigated by molecular dynamics simulation. the results indicated that the distribution of methanol around o-, m-hba molecules was different, and it was ascribed to the different hydrogen bonding numbers formed between methanol and hba molecules. moreover, the interaction or hydrogen bonds between m-hba and methanol was much stronger than that between o-hba and methanol, and with the increasing of co(2) pressure, it did not change for the former, but decreased for the latter. in addition, the local mole fraction enhancement was also studied. it was demonstrated that the methanol molecules become less aggregate with increasing co(2) pressure. (c) 2011 elsevier b.v. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| 公开日期 | 2012-06-08 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/44379]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wang JY,Wu ZJ,Zhao FY. A study of solvation of o-/m-hydroxybenzoic acid in supercritical CO(2)-methanol co-solvent system based on intermolecular interaction by molecular dynamics simulation[J]. journal of supercritical fluids,2011,58(2):272-278. |
| APA | Wang JY,Wu ZJ,&Zhao FY.(2011).A study of solvation of o-/m-hydroxybenzoic acid in supercritical CO(2)-methanol co-solvent system based on intermolecular interaction by molecular dynamics simulation.journal of supercritical fluids,58(2),272-278. |
| MLA | Wang JY,et al."A study of solvation of o-/m-hydroxybenzoic acid in supercritical CO(2)-methanol co-solvent system based on intermolecular interaction by molecular dynamics simulation".journal of supercritical fluids 58.2(2011):272-278. |
入库方式： OAI收割
来源：长春应用化学研究所
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