Premium
All‐atom Molecular Dynamic Simulations Combined with the Chemical Shifts Study on the Weak Interactions of Ethanol‐water System
Author(s) -
ZHANG Rong,
LUO SanLai,
WU WenJuan
Publication year - 2008
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200890159
Subject(s) - chemistry , hydrogen bond , molecular dynamics , chemical shift , enthalpy , aqueous solution , hydrogen , hydrogen atom , atom (system on chip) , thermodynamics , computational chemistry , molecule , organic chemistry , group (periodic table) , physics , computer science , embedded system
All‐atom molecular dynamics (MD) simulation combined with chemical shifts was performed to investigate the interactions over the entire concentration range of the ethanol (EtOH)‐water system. The results of the simulation were adopted to explain the NMR experiments by hydrogen bonding analysis. The strong hydrogen bonds and weak C–H···O contacts coexist in the mixtures through the analysis of the radial distribution functions. And the liquid structures in the whole concentration of EtOH‐water mixtures can be classified into three regions by the statistic analysis of the hydrogen‐bonding network in the MD simulations. Moreover, the chemical shifts of the hydrogen atom are in agreement with the statistical results of the average number hydrogen bonds in the MD simulations. Interestingly, the excess relative extent of η rel E calculated by the MD simulations and chemical shifts in the EtOH aqueous solutions shows the largest deviation at x EtOH ≈0.18. The excess properties present good agreement with the excess enthalpy in the concentration dependence.