QQ客服 官方微博 反馈留言

	A density functional theory with a mean-field weight function: applications to surface tension, adsorption, and phase transition of a Lennard-Jones fluid in a slit-like pore
	Bo Peng ; Yang-Xin Yu
	2010-10-12 ; 2010-10-12
关键词	Bibliography Theoretical or Mathematical/ adsorption density functional theory desorption equations of state free energy liquid-vapour transformations molecular dynamics method surface tension/ density functional theory mean-field weight function surface tension Lennard-Jones fluid slit-like pore repulsive interaction Helmholtz free energy functional Benedict-Webb-Rubin equation of state molecular simulation density distributions adsorption-desorption isotherms solid-fluid interactions critical temperatures statistical-thermodynamic theory vapor-liquid phase transition/ A6470F Liquid-vapour transitions A6810C Fluid surface energy (surface tension, interface tension, angle of contact, etc.) A6550 Thermodynamic properties and entropy A6430 Equations of state of specific substances A6845D Adsorption and desorption kinetics evaporation and condensation A8265M Sorption and accommodation coefficients (surface chemistry)
中文摘要	A new density functional theory (DFT) for an inhomogeneous 12-6 Lennard-Jones fluid is proposed based on the modified fundamental measure theory for repulsive interaction and a weighted density functional for attractive interaction. The Helmholtz free energy functional for the attractive part is constructed using the modified Benedict-Webb-Rubin equation of state with a mean-field weight function. Comparisons of the theoretical results with molecular simulation data suggest that the new DFT yields accurate bulk surface tension, density distributions, adsorption-desorption isotherms, pore pressures, and capillary phase transitions for the Lennard-Jones fluid confined in slitlike pores with different widths and solid-fluid interactions. The new DFT reproduces well the vapor-liquid critical temperatures of the confined Lennard-Jones fluid, whereas the mean-field theory always overestimates the critical temperatures. Because the new DFT is computationally as simple and efficient as the mean-field theory, it will provide a good reference for further development of a statistical-thermodynamic theory of complex fluid under both homogeneous and inhomogeneous conditions when disperse force has to be considered.
语种	英语
出版者	American Chemical Society ; USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/79516]
专题	清华大学
推荐引用方式 GB/T 7714	Bo Peng,Yang-Xin Yu. A density functional theory with a mean-field weight function: applications to surface tension, adsorption, and phase transition of a Lennard-Jones fluid in a slit-like pore[J],2010, 2010.
APA	Bo Peng,&Yang-Xin Yu.(2010).A density functional theory with a mean-field weight function: applications to surface tension, adsorption, and phase transition of a Lennard-Jones fluid in a slit-like pore..
MLA	Bo Peng,et al."A density functional theory with a mean-field weight function: applications to surface tension, adsorption, and phase transition of a Lennard-Jones fluid in a slit-like pore".(2010).

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。