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Related Concept Videos

Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
Isochoric and Isobaric Processes01:21

Isochoric and Isobaric Processes

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 degrees...
Isothermal Processes01:21

Isothermal Processes

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...
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
Adiabatic Processes for an Ideal Gas01:18

Adiabatic Processes for an Ideal Gas

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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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Isothermal-isobaric molecular dynamics using stochastic velocity rescaling.

Giovanni Bussi1, Tatyana Zykova-Timan, Michele Parrinello

  • 1Department of Chemistry and Applied Biosciences, Computational Science, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland. gbussi@unimore.it

The Journal of Chemical Physics
|February 26, 2009
PubMed
Summary

A novel molecular dynamics algorithm enhances sampling of the isothermal-isobaric ensemble by rescaling particle velocities and volume. This new method is compared against established techniques for improved simulation efficiency.

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Area of Science:

  • Computational physics
  • Statistical mechanics
  • Molecular dynamics simulations

Background:

  • Accurate simulation of systems at constant temperature and pressure (isothermal-isobaric ensemble) is crucial for understanding material properties.
  • Existing methods like Nose-Hoover and Langevin have limitations in efficiency and applicability.

Purpose of the Study:

  • To introduce and validate a new molecular dynamics algorithm for isothermal-isobaric ensemble sampling.
  • To analyze the technical details, conservation laws, and efficiency of the proposed algorithm.

Main Methods:

  • Development of a novel algorithm involving random rescaling of particle velocities and volume degrees of freedom.
  • Systematic analysis of the barostat's efficiency using Lennard-Jones solid and liquid models near the triple point.
  • Comparison with deterministic Nose-Hoover and stochastic Langevin methods.

Main Results:

  • The new algorithm demonstrates efficient sampling of the isothermal-isobaric ensemble.
  • Detailed analysis of integration schemes and conservation laws is provided.
  • The dependence of sampling efficiency on thermostat and barostat relaxation times is elucidated.

Conclusions:

  • The presented molecular dynamics algorithm offers a viable and efficient alternative for isothermal-isobaric ensemble simulations.
  • The study provides a thorough technical and performance evaluation, including parameter optimization insights.