Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide
Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide
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Date
2004-09-20
Authors
Saharay, Moumita
Balasubramanian, Sundaram
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Abstract
Understanding the green solvent: The solvent structure and molecular electrostatic multipole moments of supercritical carbon dioxide (scCO 2) 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.
Description
Keywords
Ab initio calculations,
Green solvents,
Molecular dynamics,
Multipole moments,
Supercritical carbon dioxide
Citation
ChemPhysChem. v.5(9)