Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states
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چکیده
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Hydrogen bonding of single acetic acid with water molecules in dilute aqueous solutions
In separation processes, hydrogen bonding has a very significant effect on the efficiency of isolation of acetic acid (HOAc) from HOAc/H2O mixtures. This intermolecular interaction on aggregates composed of a single HOAc molecule and varying numbers of H2O molecules has been examined by using ab initio molecular dynamics simulations (AIMD) and quantum chemical calculations (QCC). Thermodynamic ...
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