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Recent Advances in Study on Thermodynamic Models for Real Systems Including Electrolytes 被引量:2
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作者 李以圭 《Tsinghua Science and Technology》 SCIE EI CAS 2006年第2期181-187,共7页
A comprehensive review of recent advances in study on thermodynamic models for real electrolyte solutions is presented. The differences between primitive and non-primitive electrolyte models are demonstrated. Some new... A comprehensive review of recent advances in study on thermodynamic models for real electrolyte solutions is presented. The differences between primitive and non-primitive electrolyte models are demonstrated. Some new thermodynamic models for electrolyte solutions based on the mean spherical approximation and perturbation theory are introduced. An extended scaled-particle theory and modified CleggPitzer equation are presented for physical and chemical absorption processes with mixed solvents, respectively. A pseudo one-component two-Yukawa equation of state is used for the aqueous two-phase extraction process in charged colloidal systems. 展开更多
关键词 primitive and non-primitive electrolyte models mean spherical approximation scaled-particletheory Clegg-Pitzer equation physical absorption chemical absorption aqueous two-phaseextraction two-Yukawa potential
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Recent Advances in the Use of Statistical Mechanics to Establish Molecular Thermodynamic Models for Electrolyte Solutions
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作者 李以圭 《Tsinghua Science and Technology》 SCIE EI CAS 2004年第4期444-454,共11页
Based on statistical mechanics, a review of recent theoretical studies of real electrolyte solutions is presented from three aspects, namely, molecular simulation, mean spherical approximation (MSA), and perturbation ... Based on statistical mechanics, a review of recent theoretical studies of real electrolyte solutions is presented from three aspects, namely, molecular simulation, mean spherical approximation (MSA), and perturbation theory. Recent advances in studies of three kinds of electrostatic potentials of mean force, three kinds of internal energies (ion-ion, ion-dipole, and dipole-dipole interactions), and three kinds of electro-lyte models (primitive, non-primitive, and solvent primitive models) are introduced. The advantages and dis-advantages between primitive and non-primitive models, and between MSA and perturbation theory are dis-cussed. Some new equations of state (EOSs) based on MSA and perturbation theory for real electrolyte so-lutions are introduced. The one-Yukawa EOS and the two-Yukawa EOS for charged colloid systems are presented. 展开更多
关键词 statistical mechanics electrolyte solutions molecular simulation perturbation theory mean spherical approximation primitive and non-primitive models equation of state
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电解质溶液微扰理论研究 被引量:7
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作者 吴建中 陆九芳 李以圭 《化工学报》 EI CAS CSCD 北大核心 1994年第2期168-175,共8页
提出了以中性硬球-带电硬球混合物为参考体系,以溶液中各种粒子之间的静电、色散、诱导等作用为微扰项的电解质溶液微扰理论。与前人的理论相比较,本文避开了长程库仑力的发散问题,可以部分反映粒子直径差异对体系热力学性质的影响。用... 提出了以中性硬球-带电硬球混合物为参考体系,以溶液中各种粒子之间的静电、色散、诱导等作用为微扰项的电解质溶液微扰理论。与前人的理论相比较,本文避开了长程库仑力的发散问题,可以部分反映粒子直径差异对体系热力学性质的影响。用本文方法计算的内能数据与MC值比较接近。 展开更多
关键词 电解质溶液 微扰理论 非原始模型
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离子—偶极混合物的MC分子模拟研究 被引量:3
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作者 张伟平 李以圭 +1 位作者 杨林昱 李总成 《清华大学学报(自然科学版)》 EI CAS CSCD 北大核心 1996年第12期25-30,共6页
在综合考虑电解质溶液中各种粒子相互作用的基础上,将电解质溶液简化为带有Lennard-Jones位能的离子—点偶极子混合物,用MonteCarlo分子模拟方法进行了初步模拟计算,对长程力采用了Ewald求和方法,得到... 在综合考虑电解质溶液中各种粒子相互作用的基础上,将电解质溶液简化为带有Lennard-Jones位能的离子—点偶极子混合物,用MonteCarlo分子模拟方法进行了初步模拟计算,对长程力采用了Ewald求和方法,得到了混合物的各种位能(离子—离子、离子—偶极、偶极—偶极和LJ短程位能)以及径向分布函数。并考察了体系密度、温度、离子浓度和电荷对体系性质的影响。 展开更多
关键词 分子模拟 电解质溶液 离子-偶极 混合物
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