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This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
CP2K can perform atomistic and molecular simulations of solid state, liquid and biological systems. Free open source GNU GPLv2 or later CP2K: Desmond: Yes Yes Yes Yes No Yes No No Yes High performance MD; has comprehensive GUI to build, visualize, and review results and calculation setup up and launch Proprietary, commercial or gratis
Chemical WorkBench is a proprietary simulation software tool aimed at the reactor scale kinetic modeling of homogeneous gas-phase and heterogeneous processes and kinetic mechanism development. It can be effectively used for the modeling, optimization, and design of a wide range of industrially and environmentally important chemistry-loaded ...
ProLB - a computational fluid dynamics simulation software based on the Lattice Boltzmann method. PTV Vissim - a microscopic and mesoscopic traffic flow simulation software. PSF Lab - calculates the point spread function of an optical microscope under various imaging conditions based on a rigorous vectorial model.
NEMO 3-D [10] – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab [11] nextnano [12] allows simulating geometry, electronic properties and electrical transport phenomena in various nanostructures using continuum models (commercial software)
Tinker, previously stylized as TINKER, is a suite of computer software applications for molecular dynamics simulation. The codes provide a complete and general set of tools for molecular mechanics and molecular dynamics , with some special features for biomolecules .
The COCO Simulator is a free-of-charge, non-commercial, graphical, modular and CAPE-OPEN compliant, steady-state, sequential simulation process modeling environment. It was originally intended as a test environment for CAPE-OPEN modeling tools but now provides free chemical process simulation for students.
Atomistix Virtual NanoLab (VNL) is a commercial point-and-click software for simulation and analysis of physical and chemical properties of nanoscale devices. Virtual NanoLab is developed and sold commercially by QuantumWise A/S. [1] QuantumWise was then acquired by Synopsys in 2017. [2]