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Related Concept Videos

Thermal expansion and Thermal stress: Problem Solving01:27

Thermal expansion and Thermal stress: Problem Solving

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San Francisco's Golden Gate Bridge is exposed to temperatures ranging from -15 °C to 40 °C. At its coldest, the main span of the bridge is 1275 m long. Assuming that the bridge is made entirely of steel, what is the change in its length between these temperatures?
To solve the problem, first, identify the known and unknown quantities. The initial length (L) of the bridge is 1275 m, the coefficient of linear expansion (α) for steel is 12 x 10-6/°C, and the change in temperature (ΔT) is 55...
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Temperature and Thermal Equilibrium01:11

Temperature and Thermal Equilibrium

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Heat and temperature are essential concepts for everyone every day. The study of heat and temperature is part of an area of physics known as thermodynamics. It is not always easy to distinguish heat and temperature.
The concept of temperature has evolved from the common concepts of hot and cold. The scientific definition of temperature explains more than just our sense of hot and cold. Temperature is operationally defined as the quantity measured with a thermometer. Furthermore, temperature is...
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Temperature Dependent Deformation01:12

Temperature Dependent Deformation

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In a nonhomogeneous rod made up of steel and brass, restrained at both ends and subjected to a temperature change, several steps are involved in calculating the stress and compressive load. Due to the problem's static indeterminacy, one end support is disconnected, allowing the rod to experience the temperature change freely. Next, an unknown force is applied at the free end, triggering deformations in the rod's steel and brass portions. These deformations are then calculated and added...
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Temperature Dependence on Reaction Rate02:55

Temperature Dependence on Reaction Rate

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The Collision Theory
Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...
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The Chain Rule: Problem Solving01:23

The Chain Rule: Problem Solving

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The thermal expansion of a metal rod shows the application of the Chain Rule when one physical quantity depends on another that varies with time. As the rod is heated, its length changes according to linear thermal expansion, while the temperature of the system varies quadratically with time.For linear thermal expansion, the length L of the rod depends on temperature T such that the rate of change of length with respect to temperature is constant:where L0 = 2 m is the initial length of...
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Effects of Temperature on Free Energy02:11

Effects of Temperature on Free Energy

28.6K
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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Experimental Methods for Investigation of Shape Memory Based Elastocaloric Cooling Processes and Model Validation
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Adaptive Finite Temperature String Method in Collective Variables.

Kirill Zinovjev1, Iñaki Tuñón1

  • 1Departament de Química Física, Universitat de València , 46100 Burjassot, Spain.

The Journal of Physical Chemistry. A
|December 1, 2017
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Summary
This summary is machine-generated.

This study introduces a user-friendly string method to efficiently find the minimum free energy path for complex molecular processes. The improved method offers rapid convergence and precise results for various chemical reactions.

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Biophysics

Background:

  • Locating minimum free energy paths is crucial for understanding chemical reactions and molecular processes.
  • Existing methods can be computationally expensive and require extensive parameter tuning.

Purpose of the Study:

  • To present a modified, user-friendly on-the-fly string method for efficient minimum free energy path localization.
  • To improve convergence and precision in molecular simulations using collective variables.

Main Methods:

  • A modified on-the-fly string method controlling biasing potential shape with two force constants.
  • Optimization of force constants and string node distribution during simulation.
  • Application to chloride attack to chloromethane, alanine dipeptide isomerization, and enzymatic conversion.

Main Results:

  • The new method demonstrated rapid convergence across diverse chemical processes.
  • Precise estimation of the potential of mean force was achieved with consistent parameters.
  • The approach proved effective for arbitrary collective variables.

Conclusions:

  • The modified string method is a robust, parameter-free, and user-friendly tool for molecular simulations.
  • It significantly enhances the efficiency and accuracy of free energy calculations.
  • Applicable to a wide range of chemical and biological systems.