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Related Concept Videos

Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
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Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

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The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...
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Introduction to Chemical Reactions01:23

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All chemical reactions begin with a reactant, the general term for one or more substances entering the reaction. Sodium and chloride ions, for example, are the reactants in the production of table salt. One or more substances produced by a chemical reaction are called the product. Chemical reactions follow the law of conservation of mass, which means that matter cannot be created nor destroyed in a chemical reaction. The components of the reactants—the number of atoms and the...
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Introduction to Enzyme Kinetics01:19

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Enzyme kinetics studies the rates of biochemical reactions. Scientists monitor the reaction rates for a particular enzymatic reaction at various substrate concentrations. Additional trials with inhibitors or other molecules that affect the reaction rate may also be performed.
The experimenter can then plot the initial reaction rate or velocity (Vo) of a given trial against the substrate concentration ([S]) to obtain a graph of the reaction properties. For many enzymatic reactions involving a...
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Chemical Reactions01:19

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A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
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Related Experiment Video

Updated: Apr 26, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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SurfKin: an ab initio kinetic code for modeling surface reactions.

Thong Nguyen-Minh Le1, Bin Liu, Lam K Huynh

  • 1Molecular Science and Nano-Materials Laboratory, Institute for Computational Science and Technology, Quang Trung Software Park, Dist. 12, Ho Chi Minh City, Vietnam.

Journal of Computational Chemistry
|August 12, 2014
PubMed
Summary
This summary is machine-generated.

SurfKin is a C/C++ program for building surface reaction models. It accurately calculates reaction rates, aiding in the design of nanoscale catalysts and understanding complex surface chemistry.

Keywords:
gas-surface reactionmethane decompositionmicrokinetic mechanismrate constantthermodynamicswater gas shift reaction

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Area of Science:

  • Chemical Engineering
  • Computational Chemistry
  • Materials Science

Background:

  • Modeling gas-surface reactions is crucial for catalysis and materials science.
  • Developing accurate microkinetic mechanisms requires robust computational tools.

Purpose of the Study:

  • Introduce SurfKin, a C/C++ program for constructing microkinetic models of gas-surface reactions.
  • Validate the program's accuracy using established surface reactions.

Main Methods:

  • Utilize density functional theory and statistical mechanics for thermodynamic properties.
  • Employ classical collision and transition state theories for rate constant calculations.
  • Implement and test the SurfKin code with methane decomposition and water-gas shift reactions on Ni(111).

Main Results:

  • SurfKin successfully constructs microkinetic mechanisms for surface reactions.
  • Calculated rate constants show good agreement with existing literature data.
  • The program facilitates the analysis of complex gas-surface reaction pathways.

Conclusions:

  • SurfKin is a powerful tool for building detailed microkinetic models of surface reactions.
  • The software aids in understanding complex surface chemistry and designing novel catalysts.
  • Enables the exploration of nanoscale model catalysts for various applications.