DMSO溶液浓度对玻璃化后结构参数的影响

Effecet on structure parameters of DMSO solutions with different concentration after vitrification

采用分子模拟的手段计算了70%、50%和30%DMSO溶液的密度、RDF、RMSD、DMSO-H2O空间角度关系、氢键数量、键长和键角的分布。计算表明:三种浓度的溶液密度、RDF、RMSD、氢键数量构成表现不同的特征。而三种浓度的溶液的DMSO-H2O空间角度分布具有相似性、取向性和周期性的特点,三种浓度的DMSO分子C-S键长、O-S键长、C-S-C键角、O-S-C键角都有相似的特征:一部分在一个数值段类高斯分布,而一部分集中在一个数值。

The density, radial distribution function, root mean squared diviation, space-angle location between S in DMSO and O in H2O,hydrogen bond number, bond length and the bond angles of the aqueous solution of Dimethyl sulfoxide with 70%, 50% and 30% concentrations were calculated with the molecule simulation method. It is shown that the densities, radial distribution functions, root mean squared diviations, and composition of hydrogen bond number have different characteristics for different concentrations. Meanwhile, space-angle distribution has a characteristics of similarities, directivities and periodicities. Distributions of C-S bond length , O-S bond length,C-S-C bond angle and O-S-C bond angle in three solutions are similar. Some spread in a way resembling Gaussian distribution, and other concentrate on a point.