Abstracts - faqs.org

Abstracts

Chemicals, plastics and rubber industries

Search abstracts:
Abstracts » Chemicals, plastics and rubber industries

Ab initio molecular dynamics simulation of a room temperature ionic liquid

Article Abstract:

Ab initio molecular dynamics simulations are performed for the first time on room-temperature organic ionic liquid dimethyl imidazolium chloride [DMIM][Cl] using density functional theory. The aim is to compare the local liquid structure with both that obtained from two different classical force fields and from neutron scattering experiments.

Author: Popolo, Mario G. Del, Lynden-Bell, Ruth M., Kohanoff, Jorge
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Methyl Chloride, Chloromethane, Density functionals, Density functional theory

User Contributions:

Comment about this article or add new information about this topic:

CAPTCHA


Physical techniques for the investigation of molecular magnetic clusters

Article Abstract:

Some physical techniques used for the investigation of molecular magnetic clusters are studied. The use of high-field magnetization measurements, high -field -high frequency EPR spectroscopy, and neutron techniques like polarized neutron scattering and inelastic neutron scattering are reviewed.

Author: Gatteschi, Dante
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
Chemistry, Physical and theoretical, Physical chemistry, Magnetization

User Contributions:

Comment about this article or add new information about this topic:

CAPTCHA


Supercooled water in PVA matrixes. II. A molecular dynamics simulation study and comparison with QENS results

Article Abstract:

Molecular dynamics simulations were carried out to explain the dynamic behavior of water confined in poly(vinyl alcohol), PVA, hydrogels. A supercooling effect on water was found in agreement with experimental results of a quasielastic neutron scattering study performed on a PVA hydrogel.

Author: Paradossi, Gaio, Chiessi, Ester, Cavalieri, Francesca
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
Supercooled liquids

User Contributions:

Comment about this article or add new information about this topic:

CAPTCHA


Subjects list: Research, Neutrons, Molecular dynamics, Neutron scattering
Similar abstracts:
  • Abstracts: Molecular dynamics simulations of the structures of alkane/hydroxylated alpha-A12O3(0001) interfaces. Role of the surface site in the kinetics of H atom association with diamond surfaces
  • Abstracts: Molecular simulation of phase equilibria for water-methane and water-ethane mixtures. Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures
  • Abstracts: Membrane bound hydraphiles facilitate cation translocation. Ab initio molecular dynamics investigation of the formyl cation in the superacid SBF5/HF
  • Abstracts: A liquid water model: Density variation from supercooled to superheated states, prediction of H-bonds, and temperature limits
  • Abstracts: Molecular dynamics simulation of a Zif268-DNA complex in water. Spatial patterns and fluctuations sensed from a nanosecond trajectory
This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.
Some parts © 2023 Advameg, Inc.