molecular simulation

molecular simulation

[mə¦lek·yə·lər ‚sim·yə′lā·shən]
(chemistry)
Computational techniques for predicting many useful functional properties of chemicals and materials, including thermodynamic properties, thermochemical properties, spectroscopic properties, mechanical properties, transport properties, and morphological information.
References in periodicals archive ?
Molecular simulation has greatly contributed to developing adsorption applications of MOFs and now works hand-in-hand with experimental methods to characterise MOFs, predict their performance and study molecular level phenomena.
Cray said its system will be one of the first petascale supercomputers in Sweden and Scandinavia and will allow Swedish researchers and industrial collaborators to run complex simulations in areas such as climate modelling, fluid dynamics, neuroscience, plasma physics, materials science and molecular simulation.
Meunier draws together 22 revised articles from issues of the journal Molecular Simulation (which he edited) that illustrate the use of molecular modeling methods in industrial research issues.
They cover insights from molecular simulation into the retention mechanism in reversed-phase liquid chromatography, the thermodynamic modeling of chromatographic separation, the technology and applications of ultra-performance liquid chromatography, general principles and recent developments in bio-interaction affinity chromatography, characterizing stationary phases in supercritical fluid chromatography with the solvation parameter model, the chemistry and applications of silica hydride, multidimensional gas chromatography, preparing environmental samples for chromatographic analysis, and preparing samples for gas chromatography using solid-phase microextraction with derivatization.
In addition to adoption by leading universities that are pioneering new courses in parallel computing, CUDA is being actively used by thousands of developers and scientists in applications from molecular simulation to seismic analysis to medical device design.
Sylvain Robert of the Universite du Quebec a Trois-Rivieres, reported the inhibition of light-induced colour reversion of softwood TMP by fluorescence whitening agents from a molecular simulation.
The article, titled "Fluid Properties and New Technologies: Connecting Design with Reality," reviews some of the significant future opportunities for fluid-property research, including molecular simulation, combinatorial methods, microscale process miniaturization, environmental technology, unconventional mixtures and materials, and data standardization and exchange.
com/research/a0415b/introduction_to_pr) has announced the addition of Elsevier Science and Technology's new report "Introduction to Practice of Molecular Simulation.
He is on the editorial board of the journal Molecular Simulation; his publications appear in Chemical Physics, Applied Physics and Polymer journals; and he has recently edited a book entitled " Industrial Applications of Molecular Simulations.
One of the scopes of the conference is to study the latest achievements of researchers in the field of molecular simulation.
Molecular simulation in material and biological research.
Thus all students in Term I lab will handle chemicals, but in Term II we begin the streaming towards a molecular simulation approach.
Full browser ?