An optimized molecular potential for carbon dioxide

doi:10.1063/1.1924700

	An optimized molecular potential for carbon dioxide
	Zhang, ZG ; Duan, ZH
刊名	JOURNAL OF CHEMICAL PHYSICS
	2005-06-01
卷号	122 期号:21
ISSN号	0021-9606
DOI	10.1063/1.1924700
文献子类	Article
英文摘要	An optimized molecular potential model for carbon dioxide is presented in this paper. Utilizing the established techniques of molecular-dynamics and histogram reweighting grand canonical Monte Carlo simulations, this model is demonstrated to show excellent predictability for thermodynamic, transport, and liquid structural properties in a wide temperature-pressure range with remarkable accuracies. The average deviations of this new model from experimental data for the saturated liquid densities, vapor densities, vapor pressures, and heats of vaporization are around 0.1%, 2.3%, 0.7%, and 1.9%, respectively. The calculated critical point is almost pinpointed by the new model. The experimental radial distribution functions ranging from 240.0 to 473.0 K are well reproduced as compared to neutron-diffraction measurements. The predicted self-diffusion coefficients are in good agreement with the nuclear-magnetic-resonance measurements. The previously published potential models for CO2 are also systematically evaluated, and our proposed new model is found to be superior to the previous models in general. (c) 2005 American Institute of Physics.
WOS关键词	MONTE-CARLO-SIMULATION ; NEUTRON-DIFFRACTION ; PHASE-EQUILIBRIA ; SUPERCRITICAL CO2 ; COEXISTENCE-CURVE ; DYNAMICS SIMULATIONS ; H2O-CO2 MIXTURES ; SELF-DIFFUSION ; ENERGY SURFACE ; HIGH-PRESSURES
WOS研究方向	Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000229700600033
内容类型	期刊论文
源URL	[http://ir.iggcas.ac.cn/handle/132A11/65625]
专题	中国科学院地质与地球物理研究所
通讯作者	Duan, ZH
作者单位	1.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Mineral Resources, Beijing 100029, Peoples R China 2.Univ Calif San Diego, Dept Chem, La Jolla, CA 92129 USA
推荐引用方式 GB/T 7714	Zhang, ZG,Duan, ZH. An optimized molecular potential for carbon dioxide[J]. JOURNAL OF CHEMICAL PHYSICS,2005,122(21).
APA	Zhang, ZG,&Duan, ZH.(2005).An optimized molecular potential for carbon dioxide.JOURNAL OF CHEMICAL PHYSICS,122(21).
MLA	Zhang, ZG,et al."An optimized molecular potential for carbon dioxide".JOURNAL OF CHEMICAL PHYSICS 122.21(2005).