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Structures and Intermolecular Interactions in Dimethyl Sulfoxide-Water System Studied by All-atom Molecular Simulations
Rong Zhang*,Wen-juan Wu
Author NameAffiliationE-mail
Rong Zhang* Lab of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China zhangr@china.com.cn 
Wen-juan Wu Lab of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China  
Abstract:
An all-atom dimethyl sulfoxide (DMSO) and water model have been used for molecular dy-namics simulation. The NMR and IR spectra are also performed to study the structures and interactions in the DMSO-water system. And there are traditional strong hydrogen bonds and weak C—H…O contacts existing in the mixtures according to the analysis of the radial distribution functions. The insight structures in the DMSO-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Interestingly, the molar fraction of DMSO 0.35 is found to be a special concentration by the network. It is the transitional region which is from the water rich region to the DMSO rich region. The sta-ble aggregates of (DMSO)m·S=O…HW—OW·(H2O)n might play a key role in this region.Moreover, the simulation is compared with the chemical shifts in NMR and wavenumbers in IR with concentration dependence. And the statistical results of the average number hydrogen bonds in the MD simulations are in agreement with the experiment data in NMR and IR spectra.
Key words:  All-atom simulation, Chemical shift, Wavenumber, Dimethyl sulfoxide-water system, Hydrogen bond
FundProject:
分子动力学模拟研究DMSO-水体系的结构和相互作用
张荣*,吴文娟
摘要:
用分子动力学模拟方法结合核磁共振化学位移和红外光谱结果,研究二甲基亚砜DMSO水溶液在全浓度范围内的结构和弱相互作用. 表明径向分布函数分析,DMSO水溶液中既存在着传统的强氢键又存在C—H…O弱相互作用. 氢键网络分析发现DMSO水溶液体系在水富集区域,水分子倾向于自身缔合形成稳定的分子簇结构,而随着DMSO浓度的逐渐增加,水的有序结构受到破坏. DMSO的摩尔分数为0.35是一个特殊点,多种性质偏离理想混合最远. 水分子和DMSO分子发生了交叉缔合作用形成稳定的分子聚集体. 分子动力学统计的平均氢键数与核磁共振化学位移和红外波数变化数据结果进行比较,结果吻合很好.
关键词:  全原子模拟,化学位移,红外波数,DMSO水溶液,氢键
DOI:10.1088/1674-0068/23/05/504-508
分类号: