A study of solvation of benzaldehyde and cinnamaldehyde in CO2 by molecular dynamics simulation
文献类型：期刊论文
| 作者 | Wang JY ; Zhao FY ; Wu ZJ |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2010 |
| 卷号 | 492期号:1-3页码:49-54 |
| 关键词 | SUPERCRITICAL FLUIDS DIMERIZATION EQUILIBRIUM CHEMICAL-EQUILIBRIUM CARBON-DIOXIDE LIQUID WATER SOLVENTS ENERGY PROBES FORCE |
| ISSN号 | 0009-2614 |
| 通讯作者 | zhao fy |
| 中文摘要 | the solvation of benzaldehyde and cinnamaldehyde in co2 was simulated at 323 k at a density range from 0.135 to 0.807 g/cm(3). it was observed that the spatial distribution of co2 molecules around solutes closely follows the negative electrostatic potential in the solute molecules. the solvent density distribution maps and radial distribution maps at different densities provided the details of the local solvent density augmentation around each solute. in order to understand the difference of the local density augmentation, the interaction energies between co2 molecules and solutes were discussed. (c) 2010 elsevier b.v. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000277717300010 |
| 公开日期 | 2012-06-06 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/43731]  |
| 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,Zhao FY,Wu ZJ. A study of solvation of benzaldehyde and cinnamaldehyde in CO2 by molecular dynamics simulation[J]. chemical physics letters,2010,492(1-3):49-54. |
| APA | Wang JY,Zhao FY,&Wu ZJ.(2010).A study of solvation of benzaldehyde and cinnamaldehyde in CO2 by molecular dynamics simulation.chemical physics letters,492(1-3),49-54. |
| MLA | Wang JY,et al."A study of solvation of benzaldehyde and cinnamaldehyde in CO2 by molecular dynamics simulation".chemical physics letters 492.1-3(2010):49-54. |
入库方式： OAI收割
来源：长春应用化学研究所
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