Interaction Parameters of the Excess Gibbs Free Energy Between Solutes in Formamide 甲酰胺溶剂中溶质间的过量Gibbs自由能相互作用参数
This paper focuses on a possibility to predict the activity, excess free energy and Gibbs energy of mixing for highly solvated binary alloys by using Ideal Chemical Theory Model ( ICT Model). 本文广泛地探讨了利用理想化学理论对强溶剂化的二元合金系进行活度,超额自由能,混合自由能等热力学数据预测的可能性。
Excess Gibbs free energy and excess enthalpy for binary system of α-pinene-pinane were correlated by the Wilson equation, and calculated values were in good agreement with measured values. For α-pinene-pinane system, the maximum excess enthalpy is 120.4790 J · mol-1. 根据Wilson方程对α-蒎烯-蒎烷体系的过量Gibbs自由能和超额焓进行了关联,计算值与实验值基本吻合,最大超额焓为120.4790J·mol-1。
The calculation of the excess Gibbs free energy G~ E is a challenging topic in molecular simulation. 流体过量Gibbs自由能G~E的计算是计算机分子模拟中一个极为复杂的问题。
Parameters in Models of Excess Gibbs Free Energy by the Chromatographic Slope Method 色谱斜率法测过量自由焓之模型参数的研究
New excess free energy mixing rule based on the INFINITE-PRESSURE as reference state 基于无穷压力为参考态的超额自由能混合规则
The mixing rule is based on equating the excess Helmholtz free energy at infinite pressure from the PR equation of state to that from an activity coefficient model, assuming that the liquid volume is proportional to the parameter b in the equation of state. 它建立在无限大压力下由状态方程计算出的超额Helmholtz自由能与由活度系数模型得到的超额Helmholtz自由能相等的基础上,并假定液体体积与状态方程参数b成正比。
The Vapor Liquid Equilibrium Mixing Rules based on Excess Free Energy Models 超额自由能型汽液相平衡混合规则
Key of the equation is that compressibility factor and excess Gibbs free energy are simultaneously calculated by using the thermodynamic model. 该黏度方程的关键是采用了链状流体分子热力学模型,同时计算黏度方程中的压缩因子和过剩Gibbs自由能。
Computer simulation of excess Gibbs free energy for model fluids 模型流体超额Gibbs自由能的计算机分子模拟方法
A new unified model for excess enthalpy and excess Gibbs free energy 一个新的统一的过量焓和过量自由焓模型
On the basis of a thermodynamic model of liquid mixtures, the expression of excess Gibbs free energy derived for non-electrolyte solutions is more strict than those of Scatchard-Hildebrand theory of regular solutions. 基于液体混合的热力学模型,为非电解质溶液导得了1个比Scatchard-Hilde-brand正规溶液理论更加严格的过量Gibbs自由能表示式。
Monte Carlo simulation study on the excess Gibbs free energy of Ar-Kr binary system Ar-Kr二元体系超额Gibbs自由能的分子模拟
The Prediction of Excess Gibbs Free Energy for Alcohol+ Hydrocarbon Systems and Carboxylic Acid+ Hydrocarbon Systems by Associated Martin-Hou Equation of State 缔合马丁-侯状态方程对醇+烃体系、羧酸+烃体系的超额Gibbs自由能的预测
An Excess Free Energy Model from van der Waals Equation of State 基于vanderwaals状态方程的剩余自由能模型
This paper reviews several classical vapor-liquid equilibrium ( VLE) mixing rules based on excess free energy models proposed by different authors in recent years. 较全面地介绍了近几年来发展的各种典型的超额自由能型汽液相平衡混合规则。
Effect of melt structure on the excess Gibbs free energy in Al-Cu alloy melt 液态结构对Al-Cu熔体过剩自由能的影响
Mixing enthalpy, excess free energy and excess entropy are all negative in the whole range of concentration; 混合焓、过剩自由能与过剩熵在整个浓度范围内均为负值;
A formula for calculating the excess Gibbs free energy with the test particle removal method has been derived in this paper. 本文推导了用移除粒子方法计算流体G~E的公式,并对模型流体进行了模拟。
A New Method for Transforming Two Parameters Excess Gibbs Free Energy Model into One Parameter Model 新单参数化方法
Applying the stepwise sampling method proposed by the authors to the NPT canonical ensemble, an efficient approach for the estimation of the excess Gibbs free energy of fluid mixtures is presented. 应用作者提出的逐级取样方法于NPT正则系综,提出了有效求取流体混合物超额Gibbs自由能的模拟方法。
The McMillan-Mayer theory is employed to relate the excess thermodynamic function with a series of interaction parameters of solute in water so as to obtain the pair Gibbs free energy interaction parameters and salting constant. 通过Mcmillan-Mayer理论将体系的过量热力学函数与溶液中溶质的相互作用参数相关联,获得氯化铯与糖在水溶液中相互作用的吉布斯自由能参数及盐效应常数。
In this paper the formula of the component activity which is applicable to the complete liquidoid is established by fitting the parameters necessary for the relationship between the excess partial molar free energy and component concentration. 通过拟合过剩偏摩尔自由能与组元浓度的关系式需要的参数,建立起可应用于整个液相区的组元活度解析式。
The model can simultaneously be used to correlate the excess enthalpy, excess Gibbs free energy and excess entropy for all kinds of alcoholic solutions including aqueous solutions of alcohol. 这个模型能够联立地用来关联各种含醇溶液,包括含醇水溶液的超额焓、超额Gibbs自由能和超额熵。
Additionally, bond forces and the chain excess free energy indicate a transition from the brush regime to the overstretched regime, which is in agreement with predictions of a modified self-consistent field theory. 除此以外,键力和链额外自由能的计算分析结果也表明有此结构转变,并且与修正后的平均场理论预测一致。
The mean molecular area, mixed surface excess free energy and interaction parameters of each mixed monolayer at different surface pressure were analyzed. 通过比较不同表面压下混合膜的平均分子面积与理想曲线的偏差,以及混合表面过剩自由能和相互作用参数,分析它们在界面上混合膜的相容性。
The excess interfacial free energy between polymer chains and conductive particles results in unstable percolation network structure, which therefore tends to evolute in order to reduce interfacial energy during annealing. 高分子分子链与导电粒子间相接触产生过剩的界面自由能,导致逾渗网络结构不稳定,热处理时导电粒子倾向于通过团聚减小界面能。
The application of the present model to the estimation of the excess Gibbs free energy of alloys is simple and effective. The calculated result for Sb-Bi-Ga alloy is in good agreement with the experimental data. 将本文模型应用于合金的过剩Gibbs自由能的预测中,计算简便而且效果较好,对合金Sb-Bi-Ga的计算结果与实验值基本吻合。