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Related Concept Videos

Thermodynamic Potentials01:26

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
Graded Potential01:19

Graded Potential

Graded potentials are localized fluctuations in the cell membrane's electrical charge, commonly found in the dendrites of neurons. The magnitude of these potential changes depends on the strength of the initiating stimulus. In a membrane at its resting potential, a graded potential signifies a voltage shift either above -70 mV or below -70 mV.
Graded potentials fall into two categories: depolarizing and hyperpolarizing. Depolarizing graded potentials typically occur when sodium (Na+) or calcium...
Mechanisms of Heat Transfer II01:20

Mechanisms of Heat Transfer II

In convection, thermal energy is carried by the large-scale flow of matter. Ocean currents and large-scale atmospheric circulation, which result from the buoyancy of warm air and water, transfer hot air from the tropics toward the poles and cold air from the poles toward the tropics. The Earth’s rotation interacts with those flows, causing the observed eastward flow of air in the temperate zones. Convection dominates heat transfer by air, and the amount of available space for the airflow...
Mechanisms of Heat Transfer I01:14

Mechanisms of Heat Transfer I

Just as interesting as the effects of heat transfer on a system are the methods by which the heat transfer occur. Whenever there is a temperature difference, heat transfer occurs. It may occur rapidly, such as through a cooking pan, or slowly, such as through the walls of a picnic ice box. So many processes involve heat transfer that it is hard to imagine a situation where no heat transfer occurs. Yet, every heat transfer takes place by only three methods: conduction, convection, and radiation.
Mechanism of heat transfer01:19

Mechanism of heat transfer

Understanding heat transfer mechanisms is essential for understanding how our bodies maintain balance in different environmental conditions. When the environment is thermoneutral, the body is in a state of balance, neither using nor releasing energy to maintain its core temperature. However, when the environment is not thermoneutral, the body employs four heat transfer mechanisms to maintain homeostasis: conduction, convection, evaporation, and radiation. These mechanisms facilitate heat...
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

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 to as...

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Related Experiment Video

Updated: Jun 21, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures.

Vinod Krishna1, Will G Noid, Gregory A Voth

  • 1Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112-0850, USA.

The Journal of Chemical Physics
|July 17, 2009
PubMed
Summary
This summary is machine-generated.

This study introduces a novel method for creating multiscale coarse-grained (MS-CG) force fields applicable across various temperatures. The approach leverages atomistic data from a reference temperature to build accurate MS-CG models.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Last Updated: Jun 21, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

  • Computational chemistry
  • Materials science
  • Statistical mechanics

Background:

  • Developing accurate multiscale coarse-grained (MS-CG) force fields is crucial for simulating complex systems.
  • Existing methods often struggle to accurately represent system behavior at different temperatures.
  • Bridging the gap between atomistic detail and coarse-grained efficiency remains a challenge.

Purpose of the Study:

  • To develop a robust theoretical framework for constructing MS-CG force fields valid at multiple temperatures.
  • To enable the prediction of material properties and system dynamics across a range of thermal conditions.
  • To provide a method for generating MS-CG models from readily available atomistic simulation data.

Main Methods:

  • A novel theoretical approach for MS-CG force field construction was developed.
  • The method utilizes atomistic simulation data obtained at a specific reference temperature.
  • The approach was numerically validated using established benchmark systems.

Main Results:

  • The developed method successfully constructs MS-CG force fields applicable at different temperatures.
  • Numerical demonstrations confirmed the validity and accuracy of the MS-CG models.
  • The approach was successfully applied to Lennard-Jones liquid and simple point charge water models.

Conclusions:

  • The proposed method offers a reliable way to generate temperature-transferable MS-CG force fields.
  • This advancement facilitates more accurate and efficient simulations of molecular systems.
  • The findings pave the way for broader applications of MS-CG modeling in various scientific domains.