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Related Concept Videos

Types of Damping01:20

Types of Damping

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If the amount of damping in a system is gradually increased, the period and frequency start to become affected because damping opposes, and hence slows, the back and forth motion (the net force is smaller in both directions). If there is a very large amount of damping, the system does not even oscillate; instead, it slowly moves toward equilibrium. In brief, an overdamped system moves slowly towards equilibrium, whereas an underdamped system moves quickly to equilibrium but will oscillate about...
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Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

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The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
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Damped Oscillations01:07

Damped Oscillations

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In the real world, oscillations seldom follow true simple harmonic motion. A system that continues its motion indefinitely without losing its amplitude is termed undamped. However, friction of some sort usually dampens the motion, so it fades away or needs more force to continue. For example, a guitar string stops oscillating a few seconds after being plucked. Similarly, one must continually push a swing to keep a child swinging on a playground.
Although friction and other non-conservative...
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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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Free Energy and Equilibrium00:55

Free Energy and Equilibrium

6.0K
The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔG is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
The reaction quotient, Q, is a convenient measure of the...
6.0K
Thermodynamics: Activity Coefficient01:24

Thermodynamics: Activity Coefficient

1.3K
Activity is the measure of the effective concentration of the species in solution. It can be expressed as the product of the molar concentration of the species and its activity coefficient. The activity coefficient is a dimensionless quantity and depends on the total ionic strength of the solution.
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
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Calculation of Adsorbate Free Energy Using the Damping Function Method.

Yanhua Lei1, Lei Liu2, Erjun Zhang1

  • 1Hunan Provincial Key Laboratory of Xiangnan Rare-Precious Metals Compounds and Applications, School of Chemistry and Environmental Science, Xiangnan University, Chenzhou, Hunan 423000, P. R. China.

Journal of Chemical Theory and Computation
|December 19, 2024
PubMed
Summary
This summary is machine-generated.

A new model improves calculations of adsorbate free energy for weak adsorption, crucial for surface chemistry and catalysis. It accurately describes hydrogen atom translation, unlike older methods.

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Area of Science:

  • Surface Chemistry
  • Catalysis
  • Computational Chemistry

Background:

  • Adsorbate free energies are key in surface chemistry and catalysis.
  • The harmonic oscillator (HO) model is widely used but fails for weak adsorption.
  • Accurate free energy calculations are vital for microkinetic modeling.

Purpose of the Study:

  • To develop a more accurate model for calculating adsorbate free energies, especially for weakly adsorbed species.
  • To introduce a translational model incorporating a diffusion barrier and effective mass.
  • To propose a diffusion barrier-based damping function (DF) for uniform treatment of hindered translation.

Main Methods:

  • Proposed a translational model with a diffusion barrier and effective mass.
  • Developed a diffusion barrier-based damping function (DF) to bridge vibrational and translational limits.
  • Categorized adsorbates based on adsorption strength and diffusion barrier height.
  • Applied methods to adsorbed hydrogen atoms and the propane dehydrogenation reaction on Pt(111).

Main Results:

  • The proposed model and DF method predict translation for adsorbed hydrogen atoms above room temperature.
  • The previous DF method incorrectly predicted vibration for adsorbed hydrogen atoms at all temperatures.
  • Demonstrated the impact of different methods on thermodynamic functions using a propane dehydrogenation example.

Conclusions:

  • The new translational model with a diffusion barrier offers improved accuracy for weakly adsorbed species.
  • The proposed damping function effectively unifies vibrational and translational behaviors of adsorbates.
  • Accurate thermodynamic functions are essential for reliable surface chemistry and catalysis modeling.