CORE
🇺🇦
make metadata, not war
Services
Services overview
Explore all CORE services
Access to raw data
API
Dataset
FastSync
Content discovery
Recommender
Discovery
OAI identifiers
OAI Resolver
Managing content
Dashboard
Bespoke contracts
Consultancy services
Support us
Support us
Membership
Sponsorship
Community governance
Advisory Board
Board of supporters
Research network
About
About us
Our mission
Team
Blog
FAQs
Contact us
Solvation structure and dynamics of cis - And trans -1,2 dichloroethene isomers in supercritical carbon dioxide. A molecular dynamics simulation study.
Authors
D. Dellis Skarmoutsos, I. Samios, J.
Publication date
1 January 2011
Publisher
Abstract
Molecular dynamics simulation techniques have been employed to investigate the solvation structure and dynamics in dilute mixtures of cis- and trans-1,2-dichloroethene in supercritical carbon dioxide. The calculations were performed for state points along a near-critical isotherm (1.02 Tc) over a wide range of densities, using new developed optimized potential models for both isomers. The similarities and differences in the solvation structures around each isomer have been presented and discussed. The local density augmentation and enhancement factors of CO2 around the isomers have been found significantly larger than the corresponding values for pure supercritical CO2. The dynamic local density reorganization has been investigated and related to previously proposed relaxation mechanisms. The density dependence of the calculated self-diffusion coefficients has revealed the existence of a plateau in the region of 0.7-1.1 ρc, where the local density augmentation exhibits the maximum value. The reorientational dynamics of the C≡C bond vector have been also studied, exhibiting significant differences between the two isomers in the case of the second-order Legendre time correlation functions. © 2011 American Chemical Society
Similar works
Full text
Available Versions
Pergamos : Unified Institutional Repository / Digital Library Platform of the National and Kapodistrian University of Athens
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:lib.uoa.gr:uoadl:3059441
Last time updated on 10/02/2023