Molecular dynamics simulations of chloroform on ice

Literature Information

Publication Date 2003-12-16
DOI 10.1039/B313235H
Impact Factor 3.676
Authors

S. Picaud, P. N. M. Hoang


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Abstract

The adsorption of chloroform molecules on an ice Ih(0001) crystal surface was studied using classical molecular dynamics simulations as a function of the coverage, in the temperature range of [35–200 K]. The configurations of the molecules in their adsorption sites and the corresponding adsorption energies have been determined, and support previous conclusions on the chloroform/ice interactions based on the interpretation of experimental data. Constrained molecular dynamics simulations have also been performed in order to study the incorporation process of a chloroform molecule into the top layers of the ice crystal.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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