نتایج جستجو برای: molecular dynamic

تعداد نتایج: 1024263  

Journal: :Bulletin of the Chemical Society of Japan 2021

The thermally activated motional freedom of protons (H+), ions (M+), and molecules can be controlled using supramolecular approaches. In single crystals, is enabled because the small size H+ M+ (e.g., Li+ Na+), motion molecular units yield rotator structures in electrically conducting magnetic crystals. design hydrogen-bonded networks rotator–stator a rational method to form functional dynamic ...

Journal: :Journal of the Japan Society for Precision Engineering 1998

Journal: :Journal of Statistical Mechanics: Theory and Experiment 2007

Journal: :Physical review. E, Statistical, nonlinear, and soft matter physics 2004
John K Brennan Martin Lísal Keith E Gubbins Betsy M Rice

A molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics simulation cell (termed dynamic cell) to a reaction mixture simulation cell (termed control cell) that is for...

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