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Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution

ZHANG Rong, 广东药学院药科学院, 物理化学教研室, 广州 510006; 浙江大学化学系, 杭州 310027, Laboratory of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, P. R. China; Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China, TAN Zai-You, ZHENG Dun-Sheng, LUO San-Lai, LI Hao-Ran
2008 Wuli huaxue xuebao  

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Abstract: 2,2,2鄄trifluoroethanol(TFE)aqueoussolutionisaspecialassociatesystem.Moleculardynamics(MD) simulationscombinedwiththechemicalshiftsinNMRwereusedtoinvestigatethehydrogen鄄bondnetworkinTFE鄄 watersystem.ThestronghydrogenbondsandweakC-H...OcontactswerefoundexistingintheTFE鄄watermixtures fromtheinformationofradialdistributionfunction(RDF).AndtheTFE鄄watermixturescouldbedividedintothreedifferent regionsfromtheanalysisofthehydrogen鄄bondingnetwork.Inthewaterrichregion,watermoleculesprefertoform
more » ... hehydrogenbondswiththemselvesandestablishthestableclusters.WiththeconcentrationofTFEincreasing,the stablestructureofwatermoleculeswasbrokendown.IntheTFErichregion,theself鄄associatedclustersofTFEwere dominant.Inaddition,thechemicalshiftswereadoptedtostudytheinteractionsinthemixtures.Thevarietiesofthe averagehydrogenbondnumbersfromMDsimulationsandthechemicalshiftsinNMRshowedgoodagreement.
doi:10.3866/pku.whxb20080313 fatcat:dbowezk6nfgk5b6hqq2lwnj6a4
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ZHANG Rong, 广东药学院药科学院, 物理化学教研室, 广州 510006; 浙江大学化学系, 杭州 310027, Laboratory of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, P. R. China; Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China, TAN Zai-You, ZHENG Dun-Sheng, LUO San-Lai, LI Hao-Ran. "Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution." Wuli huaxue xuebao 24.03 (2008) 428-432