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In an ab initio MD simulation, the total energy of the system is calculated at each time step using density functional theory (DFT) or another method of quantum chemistry. The forces acting on each atom are then determined from the gradient of the energy with respect to the atomic coordinates, and the equations of motion are solved to predict ...
TCAM (Transport Chemical Aerosol Model; TCAM): a mathematical modelling method (computer simulation) designed to model certain aspects of the Earth's atmosphere. TCAM is one of several chemical transport models, all of which are concerned with the movement of chemicals in the atmosphere, and are thus used in the study of air pollution.
The various branches of the DEM family are the distinct element method proposed by Peter A. Cundall and Otto D. L. Strack in 1979, [5] the generalized discrete element method, [6] the discontinuous deformation analysis (DDA) and the finite-discrete element method concurrently developed by several groups (e.g., Munjiza and Owen).
A molecular dynamics simulation requires the definition of a potential function, or a description of the terms by which the particles in the simulation will interact. In chemistry and biology this is usually referred to as a force field and in materials physics as an interatomic potential .
VisSim - system simulation and optional C-code generation of electrical, process, control, bio-medical, mechanical and UML State chart systems. Vortex (software) - a complete simulation platform featuring a realtime physics engine for rigid body dynamics, an image generator, desktop tools (Editor and Player) and more. Also available as Vortex ...
Brownian motion is the random motion of particles suspended in a medium (a liquid or a gas). [2] This motion pattern typically consists of random fluctuations in a particle's position inside a fluid sub-domain, followed by a relocation to another sub-domain. Each relocation is followed by more fluctuations within the new closed volume.
A computer simulation of high velocity air flow around the Space Shuttle during re-entry A simulation of the Hyper-X scramjet vehicle in operation at Mach-7. The fundamental basis of almost all CFD problems is the Navier–Stokes equations, which define many single-phase (gas or liquid, but not both) fluid flows.
An alternative to free-energy perturbation for computing potentials of mean force in chemical space is thermodynamic integration. Another alternative, which is probably more efficient, is the Bennett acceptance ratio method. Adaptations to FEP exist which attempt to apportion free-energy changes to subsections of the chemical structure. [5]