Saharay, Moumita ; Balasubramanian, Sundaram (2004) Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide ChemPhysChem, 5 (9). pp. 1442-1445. ISSN 1439-4235
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/cphc.20...
Related URL: http://dx.doi.org/10.1002/cphc.200400252
Abstract
Understanding the green solvent: The solvent structure and molecular electrostatic multipole moments of supercritical carbon dioxide (scCO2) were studied using ab initio molecular dynamics simulations. Blue, cyan, and orange (see graphic) represent the increasing probability of finding an oxygen atom, which belongs to a neighboring molecule, in the first coordination shell of CO2.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons. |
| Keywords: | Ab Initio Calculations; Green Solvents; Molecular Dynamics; Multipole Moments; Supercritical Carbon Dioxide |
| ID Code: | 79831 |
| Deposited On: | 30 Jan 2012 04:48 |
| Last Modified: | 30 Jan 2012 04:48 |
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