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Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
The Morse potential has been applied to studies of molecular vibrations and solids, [22] and also inspired the functional form of more accurate potentials such as the bond-order potentials. Ionic materials are often described by a sum of a short-range repulsive term, such as the Buckingham pair potential , and a long-range Coulomb potential ...
The kinetic theory of gases entails that due to the microscopic reversibility of the gas particles' detailed dynamics, the system must obey the principle of detailed balance. Specifically, the fluctuation-dissipation theorem applies to the Brownian motion (or diffusion ) and the drag force , which leads to the Einstein–Smoluchowski equation ...
A vapor can exist in equilibrium with a liquid (or solid), in which case the gas pressure equals the vapor pressure of the liquid (or solid). A supercritical fluid (SCF) is a gas whose temperature and pressure are above the critical temperature and critical pressure respectively. In this state, the distinction between liquid and gas disappears.
A molecular vibration is a periodic motion of the atoms of a molecule relative to each other, such that the center of mass of the molecule remains unchanged. The typical vibrational frequencies range from less than 10 13 Hz to approximately 10 14 Hz, corresponding to wavenumbers of approximately 300 to 3000 cm −1 and wavelengths of approximately 30 to 3 μm.
At the molecular level, gas dynamics is a study of the kinetic theory of gases, often leading to the study of gas diffusion, statistical mechanics, chemical thermodynamics and non-equilibrium thermodynamics. [2] Gas dynamics is synonymous with aerodynamics when the gas field is air and the subject of study is flight.
The kinetic diameter is not the same as atomic diameter defined in terms of the size of the atom's electron shell, which is generally a lot smaller, depending on the exact definition used. Rather, it is the size of the sphere of influence that can lead to a scattering event. [1] Kinetic diameter is related to the mean free path of molecules in ...
In molecular mechanics, several ways exist to define the environment surrounding a molecule or molecules of interest. A system can be simulated in vacuum (termed a gas-phase simulation) with no surrounding environment, but this is usually undesirable because it introduces artifacts in the molecular geometry, especially in charged molecules.