Short range order of CCl4: RMC and MD Methods

6th Meeting of the Spanish Neutron Scattering Association

Silva-Santisteban, A.^1 ; Henao, A.^1,2 ; Pothoczki, S.^1,5 ; Bermejo, F.J.^3 ; Tamarit, J. Ll^1 ; Guardia, E.^2 ; Cuello, G.J.^4 ; Pardo, L.C.^1

Grup de Caracterització de Materials, Departament de Física i Enginyieria Nuclear, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona, Catalonia

08028, Spain^1

Grup de Simulació de Material Condensada per Ordinador, Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Barcelona, Spain^2

CSIC, Department of Electricity and Electronics, UPV/EHU, Bilbao, Spain^3

Institut Laue Langevin, 6 rue Jules Horowitz, Grenoble

38042, France^4

Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Konkoly-Thege Miklós út 29-33, Budapest

1121, Hungary^5

关键词: Neighboring molecules;    Position and orientations;    Reverse Monte Carlo;    Short range ordering;    Short-range structure;    Six degrees of freedom;    Structural ordering;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/549/1/012014/pdf
DOI  :  10.1088/1742-6596/549/1/012014

来源: IOP

【 摘 要 】

The main objective of this paper is to present a method to fully determine the six degrees of freedom regarding position and orientation of a neighboring molecule around a central one, i.e. the g(rCM,ω) distribution function. This is accomplished by completely determining the short range structure of liquid carbon tetrachloride, while employing results from two different methods, Molecular Dynamics (MD) [1] and Reverse Monte Carlo (RMC) [2]. Exclusively, the structural ordering of the first four molecules will be detailed.