Chemical Dynamics Simulation
Chemical Dynamics Simulation - Related Videos
12:55
Chemical Gardens as Flow-through Reactors Simulating Natural Hydrothermal Systems
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Cited by 30 •
2015
We describe chemical garden formation via injection experiments that allow for laboratory simulations of natural chemical garden systems that form at submarine hydrothermal vents.
12:39
Computational Fluid Dynamics Simulations of Blood Flow in a Cerebral Aneurysm
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2023
Source: Joseph C. Muskat, Vitaliy L. Rayz, and Craig J. Goergen, Weldon School of Biomedical Engineering, Purdue University, West Lafayette, Indiana The objective of this video is to describe recent advancements of computational fluid dynamic (CFD) simulations based on patient- or animal-specific vasculature. Here, subject-based vessel segmentations were created, and, using a combination of open-source and commercial tools, a high-resolution numerical solution was determined within a flow model.
06:37
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Cited by 2 •
2021
Melts and fluids are ubiquitous vectors of mass transport in natural systems. We have developed an open-source package to analyze ab initio molecular-dynamics simulations of such systems. We compute structural (bonding, clusterization, chemical speciation), transport (diffusion, viscosity) and thermodynamic properties (vibrational spectrum).
14:33
Optimize Flue Gas Settings to Promote Microalgae Growth in Photobioreactors via Computer Simulations
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Cited by 5 •
2013
Flue gas from power plants is a cheap CO2 source for algal growth. We have built prototype "flue gas to algal cultivation" systems and described how to scale up the algal cultivation process. We have demonstrated the use of a mass-transfer bio-reaction model to simulate and to design the optimal operation of flue gas for the growth of Chlorella sp. in algal photo-bioreactors.
02:20
Dynamic Equilibrium
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2020
A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
FAQs
They provide the interaction model that determines how atoms and molecules respond to one another during a simulated process. A potential-energy surface can represent changes associated with electronic rearrangement, while a force field describes interactions for the modeled system. The selected representation therefore affects predictions of motion, reaction behavior, energy transfer, and material response.
Bond breaking and formation can involve electronic changes that fixed interaction descriptions may not capture adequately. Quantum methods model these changes directly, allowing simulations to examine reaction pathways rather than only the motion of atoms within an unchanged bonding arrangement. This capability is especially relevant when engineers study chemical transformations, catalysis, or combustion mechanisms.
Trajectory analysis can reveal how energy moves through a system, how molecular transport occurs, and which reaction pathways are available. It can also connect microscopic behavior with broader outcomes in combustion, catalysis, and materials. This mechanistic view helps separate possible causes of a measured performance change when direct experimental observation is difficult.
An engineer first identifies the molecular process or performance question, then selects an appropriate potential-energy surface, force field, or quantum description. The equations of motion are advanced numerically over time, and the resulting molecular behavior is examined for reactions, energy transfer, transport, or material changes. The findings can then inform process or model development.
The approach is useful when the important mechanism occurs at a molecular scale that is difficult to measure directly or when trial-and-error testing would be costly. Simulations can examine reaction pathways, energy transfer, transport, combustion, catalysis, and materials behavior before design decisions are finalized, helping engineers develop predictive models and evaluate alternatives.
By linking molecular behavior with measurable system performance, the method provides mechanistic information that can guide process design. Results may indicate how reactions proceed, how energy or matter moves, or how a material responds under the modeled conditions. Engineers can use that information to improve predictive models and reduce dependence on costly experimental iteration.