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Related Concept Videos

Arrhenius Plots02:34

Arrhenius Plots

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The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
The Arrhenius equation can be used...
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Effects of Temperature on Free Energy02:11

Effects of Temperature on Free Energy

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The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:
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Acid-Catalyzed Hydration of Alkenes02:45

Acid-Catalyzed Hydration of Alkenes

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Alkenes react with water in the presence of an acid to form an alcohol. In the absence of acid, hydration of alkenes does not occur at a significant rate, and the acid is not consumed in the reaction. Therefore, alkene hydration is an acid-catalyzed reaction.
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Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

11.7K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
 
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
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Gibbs Free Energy and Thermodynamic Favorability02:23

Gibbs Free Energy and Thermodynamic Favorability

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The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:
7.1K
Atomic Spectroscopy: Effects of Temperature01:27

Atomic Spectroscopy: Effects of Temperature

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Atomization, converting samples into gas-phase atoms and ions, is essential for atomic spectroscopy. The flame temperature required for atomization affects the efficiency of the atomic spectroscopic methods by increasing the atomization efficiency and the relative population of the excited and ground states.
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature...
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Updated: Sep 22, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Free-Energy Landscape and Isomerization Rates of Au4 Clusters at Finite Temperatures.

Jiale Shi1, Shanghui Huang2, François Gygi3

  • 1Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.

The Journal of Physical Chemistry. A
|May 18, 2022
PubMed
Summary

Understanding the dynamic structure of gold clusters (Au4) is key for catalysis. Molecular simulations reveal atomic arrangements, crucial for designing efficient single-site catalysts and advancing metal cluster research.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Atomic geometry in metallic nanoparticles dictates electronic, polarizability, and catalytic properties.
  • Real-time structural analysis of dynamic clusters is challenging due to thermal fluctuations.
  • Conventional methods yield averaged structures, missing instantaneous atomic configurations.

Purpose of the Study:

  • To explore the dynamic structural properties of small gold clusters (Au4).
  • To investigate both neutral and charged configurations of Au4 clusters.
  • To provide a quantitative understanding of cluster dynamics for catalytic applications.

Main Methods:

  • Utilized adaptive biasing force algorithm with first-principles molecular dynamics.
  • Simulated the assembly and evolution of metallic clusters.
  • Visualized and explored preferred assemblies and conformations of Au4 clusters.

Main Results:

  • Achieved a quantitative understanding of the dynamic structure of Au4 clusters.
  • Demonstrated the feasibility of exploring complex cluster dynamics through simulation.
  • Identified significant structural insights relevant to catalytic activity.

Conclusions:

  • Dynamic structure analysis of metal clusters is crucial for understanding their properties.
  • First-principles molecular dynamics with adaptive biasing force is effective for studying cluster evolution.
  • This work provides a foundation for studying more complex metallic and alloy clusters.