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Related Concept Videos

Isothermal Processes01:21

Isothermal Processes

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A thermodynamic process that occurs at constant temperature is called an isothermal process. Heat slowly flows into the system or out of the system to maintain thermal equilibrium. Processes involving phase changes like water evaporation into steam or freezing water into ice at a constant temperature are examples of Isothermal Processes.
An ideal gas can also undergo isothermal expansion or compression.
For example, consider 1 mole of an ideal gas inside an isolated cylinder at initial volume V...
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Adiabatic Processes for an Ideal Gas01:18

Adiabatic Processes for an Ideal Gas

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When an ideal gas is compressed adiabatically, that is, without adding heat, work is done on it, and its temperature increases. In an adiabatic expansion, the gas does work, and its temperature drops. Adiabatic compressions actually occur in the cylinders of a car, where the compressions of the gas-air mixture take place so quickly that there is no time for the mixture to exchange heat with its environment. Nevertheless, because work is done on the mixture during the compression, its...
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Isochoric and Isobaric Processes01:21

Isochoric and Isobaric Processes

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A thermodynamic process that occurs at constant volume is called an isochoric process. According to the first law of thermodynamics, heat supplied or removed from the system is partially utilized to perform work and change the internal energy of the system. However, in an isochoric process, the volume remains constant. Hence, the work done by the system is zero. Therefore, the exchange of heat changes the internal energy of the system only. 
Suppose 1000 g of water is heated from 40...
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Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

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Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred...
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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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Constant Volume Calorimetry02:41

Constant Volume Calorimetry

31.5K
Calorimeters are useful to determine the heat released or absorbed by a chemical reaction. Coffee cup calorimeters are designed to operate at constant (atmospheric) pressure and are convenient to measure heat flow (or enthalpy change) accompanying processes that occur in solution at constant pressure. A different type of calorimeter that operates at constant volume, colloquially known as a bomb calorimeter, is used to measure the energy produced by reactions that yield large amounts of heat and...
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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Sampling the isothermal-isobaric ensemble by Langevin dynamics.

Xingyu Gao1, Jun Fang2, Han Wang2

  • 1Laboratory of Computational Physics, Huayuan Road 6, Beijing 100088, People's Republic of China.

The Journal of Chemical Physics
|April 3, 2016
PubMed
Summary
This summary is machine-generated.

A new molecular dynamics simulation method allows flexible cell simulations in the isothermal-isobaric ensemble. This approach correctly couples particle and cell movements, ensuring accurate thermodynamic properties for computational studies.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Chemical Physics

Background:

  • Molecular dynamics simulations are crucial for understanding material properties.
  • Simulating systems under constant temperature and pressure (isothermal-isobaric ensemble) is essential for realistic modeling.
  • Existing methods may have limitations in fully capturing cell dynamics.

Purpose of the Study:

  • To introduce a novel method for fully flexible-cell molecular dynamics simulations.
  • To ensure the method accurately represents the isothermal-isobaric ensemble.
  • To provide a validated computational tool for researchers.

Main Methods:

  • Development of a flexible-cell molecular dynamics simulation method.
  • Utilizing Langevin equations of motion for particle and cell degrees of freedom.
  • Implementation of a second-order symmetric numerical integration scheme based on Trotter splitting.

Main Results:

  • The proposed method correctly couples stochastic fluctuations to all degrees of freedom.
  • The stationary configurational distribution is consistent with the isothermal-isobaric ensemble.
  • A validated numerical example demonstrates the method's efficacy.

Conclusions:

  • The new method enables accurate and flexible-cell simulations in the isothermal-isobaric ensemble.
  • The provided integration scheme and parameter guidance facilitate practical application.
  • This work offers a valuable tool for computational materials science and physics.