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Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
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.
Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page: NAMD + VMD: Yes Yes Yes Yes No Yes I Yes Yes Fast, parallel MD, CUDA Proprietary, free academic use, source code Beckman ...
In theoretical chemistry, chemists, physicists, and mathematicians develop algorithms and computer programs to predict atomic and molecular properties and reaction paths for chemical reactions. Computational chemists, in contrast, may simply apply existing computer programs and methodologies to specific chemical questions. [6]
The reaction quotient plays a crucial role in understanding the direction and extent of a chemical reaction's progress towards equilibrium: Equilibrium condition: At equilibrium, the reaction quotient (Q) is equal to the equilibrium constant (K) for the reaction. This condition is represented as Q = K, indicating that the forward and reverse ...
Chemical process modeling is a computer modeling technique used in chemical engineering process design.It typically involves using purpose-built software to define a system of interconnected components, [1] which are then solved so that the steady-state or dynamic behavior of the system can be predicted.
As an example, consider the gas-phase reaction NO 2 + CO → NO + CO 2.If this reaction occurred in a single step, its reaction rate (r) would be proportional to the rate of collisions between NO 2 and CO molecules: r = k[NO 2][CO], where k is the reaction rate constant, and square brackets indicate a molar concentration.
XDrawChem is a free software program for drawing chemical structural formulas, available for Unix and macOS. It is distributed under the GNU GPL . In Microsoft Windows this program is called WinDrawChem.