Published October 1, 2014
| Version v1
Journal article
Short range order of CCl4: RMC and MD Methods
Creators
- 1. Grup de Caracterització de Materials, Departament de Física i Enginyieria Nuclear, ETSEIB, Universitat Politècnica de Catalunya, Diagonal 647, 08028 Barcelona, Catalonia (Spain)
- 2. CSIC- Department of Electricity and Electronics, UPV/EHU, Bilbao (Spain)
- 3. Grup de simulació de material condensada per ordinador, Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Barcelona (Spain)
- 4. Institut Laue Langevin, 6 rue Jules Horowitz, 38042 Grenoble (France)
Description
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
Availability note (English)
Available from http://dx.doi.org/10.1088/1742-6596/549/1/012014Additional details
Identifiers
Publishing Information
- Journal Title
- Journal of Physics. Conference Series (Online)
- Journal Volume
- 549
- Journal Issue
- 1
- Journal Page Range
- [4 p.]
- ISSN
- 1742-6596
Conference
- Title
- 6. Meeting of the Spanish Neutron Scattering Association
- Acronym
- SETN2012
- Dates
- 24-27 Jun 2012
- Place
- Segovia (Spain)
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 47010555
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- CARBON TETRACHLORIDE; DEGREES OF FREEDOM; DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS METHOD; MOLECULES; MONTE CARLO METHOD
- Descriptors DEC
- CALCULATION METHODS; CHLORINATED ALIPHATIC HYDROCARBONS; FUNCTIONS; HALOGENATED ALIPHATIC HYDROCARBONS; ORGANIC CHLORINE COMPOUNDS; ORGANIC COMPOUNDS; ORGANIC HALOGEN COMPOUNDS