超临界水中NaCl无限稀释扩散系数的研究

The molecular dynamics(MD) was employed to simulate the diffusion coefficient of sodium chloride at infinite dilution in supercritical water from 703.2K to 763.2K and from 30 MPa to 45 MPa ,Based on the simulated data and the Patel-Teja(PT) equation of state and the Liu-Ruckenstein equation,an equation for calculating the diffusion coefficient of NaCl at infinite dilution in supercritical water is proposed,Both the agreement between the simulated and correlated data,and that between the simulated and predicted data of diffusion coefficients for NaCl in supercritical water ranging from 703.2K to 803.2K and from 25 MPa to 50MPa show that this equation is applicable for calculation of diffusion coefficients.     

用密度泛函理论研究二元体系的液液界面张力

应用密度泛函理论和统计缔合流体理论建立了二元液液界面的状态方程 ,通过纯流体汽液平衡时的压力数据和液相密度数据回归了非极性流体和极性流体的链节参数 .将界面分层 ,使用已建立的状态方程和回归的纯流体链节参数 ,根据界面各微层达到相平衡时化学势相等的原则计算了液液界面层的厚度和液液界面中的密度分布 ,预测了 16个水 -有机溶剂二元体系的液液界面张力 .计算结果与实验值符合情况良好 .     

高温高压下氯化钠水溶液的热力学(I)——在373—573K及0.1—100MPa条件下NaCI-H_2O体系的热力学性质

本文提出了一个简易的热力学方程式,式中仅包含一个表示长程作用力的静电项,再加上一个表示两粒子间的短程作用项,即可用以计算温度为373—573K,压力为0.1—100MPa、氯化钠浓度为0—10.4mol/kgH_2O的水溶液中氯化钠和水两者的活度系数,计算简便,易于推广使用.     

DORDF方程研究TBP和UO2（NO3）2二元体系热力学

本文用液上空间气相色谱法测定了由TBP-稀释剂、UO_2(NO_3)_2·2TBP-稀释剂(稀释剂为nC_8H_(14),nC_7H_(16),nC_8H_(18),C_6H_6,C_6H_(12),CCl_4,CHCl_3)所组成的20个二元体系和7个三元体系中组分活度系数,并由作者自行从分子径向分布函数与阻尼振荡相类比而推导得出的DORDF方程进行关联,从而回归得到9种化合物的分子作用参数。由这些二元体系获得的参数可用以推算相应的三元体系。文中还将DORDF方程与其它活度方程进行了比较。     

改进的UNIQUAC模型在非离子表面活性剂溶液中的应用

将非离子表面活性剂划分为链节,建立了一个计算混合Gibbs自由能的分子热力学模型,对不同温度下的5个非离子表面活性剂-水体系的临界胶束浓度进行了关联,并利用得到的参数预测了不同温度下其他14个表面活性剂体系的临界胶束浓度,关联与预测结果均令人满意。与Chen-NRTL模型相比,本模型计算精度较好,具有预测功能。     

金属溶剂萃取的热力学研究 Ⅵ.三辛胺-UO_2Cl_2-HCl体系萃取热力学平衡常数的测定

本文研究了0.69,0.92及1.15M三辛胺-甲苯溶液从盐酸介质中对氯化铀酰的萃取。通过实验及热力学计算,求出参加萃取反应的各组分的浓度及活度系数,从而得出了三辛胺萃取盐酸和氯化铀酰的热力学平衡常数。其值分别为:K_4=1.46×10~3,K_5=(2.48-3.79)×10~5。     

环丁砜芳烃抽提体系液液平衡数据的测定和用UNIFAC模型进行预测

本文用气相色谱法测定了环丁砜萃取分离芳烃和非芳烃的三元、四元和五元共25个体系的液液平衡数据.用基团贡献模型UNIFAC预测了两相平衡浓度,结果令人满意.     

指数-6流体的自扩散系数的分子动力学模拟

Self-diffusion coefficients of exponential-six fluids are studied using equilibrium molecular dynamics simulation technique. Mean-square displacements and velocity autocorrelation functions are used to calculate self-diffusion coefficients through Einstein equation and Green-Kubo formula. It has been found that simulation results are in good agreement with experimental data for liquid argon which is taken as exponential-six fluid. The effects of density, temperature and steepness factor for repulsive part of exponential-six potential on self-diffusion coefficients are also investigated. The simulation results indicate that the self-diffusion coefficient of exponential-six fluid increases as temperature increases and density decreases. In addition, the larger self-diffusion coefficients are obtained as the steepness factor increases at the same temperature and density condition.     

高温高压下氯化钠水溶液的热力学(Ⅱ)——在823K及100MPa条件下NaCI-H_2O体系的热力学性质

本文将(I)报中提出的简易方程式推广应用到823K和100MPa的NaCl水溶液,NaCl的最高浓度达65.2wt%(三相点时的饱和溶解度)下热力学性质的计算.这些热力学性质包括溶液中水的活度、氯化钠的平均离子活度系数、溶液的Gibbs自由能,计算值与实验值吻合较好.文中列出了不同温度压力下的w和△_8G_2~0/RT值及其变化曲线、和本文提出的参考压力值P_r,为高温高压下电解质水溶液的研究作了初步的探索.     

A new model for the surface tension of binary and ternary liquid mixtures based on Peng- Robinson equation of state

Based on the surface chemical potential and Peng-Robinson equation of state,a newmodel is proposed to predict and correlate the surface tensions of binary and ternary liquid mix-tures.Using this method,the surface tensions of 73 binary and 8 ternary systems are calculatedwith average relative deviations 1.35% and 3.52% respectively.The proposed model is simple, re-liable and accurate.