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Related Concept Videos

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
Intermolecular Forces03:13

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
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Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
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An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
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Related Experiment Video

Updated: Jul 1, 2026

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

A multipole-based water potential with implicit polarization for biomolecular simulations.

T R Walsh1, T Liang

  • 1Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry, CV4 7AL, United Kingdom. t.walsh@warwick.ac.uk

Journal of Computational Chemistry
|September 12, 2008
PubMed
Summary

A new water potential, DMIP (distributed multipoles, implicit polarization), offers accurate electrostatic interactions and implicit polarization for water simulations. This method reduces computation time by approximately 40% while maintaining compatibility with existing force fields.

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Physical Chemistry

Background:

  • Accurate molecular simulations require precise descriptions of electrostatic interactions and polarization effects.
  • Existing methods like the AMOEBA potential provide high accuracy but can be computationally intensive.

Purpose of the Study:

  • To develop a new water potential, DMIP (distributed multipoles, implicit polarization), that efficiently captures electrostatic interactions and polarization.
  • To evaluate the performance of DMIP for bulk water simulations and its compatibility with existing force fields.

Main Methods:

  • Constructing DMIP using distributed multipoles derived from ab initio calculations on small water clusters sampled from atomistic simulations.
  • Averaging multipole moments over all sampled clusters to represent bulk water.
  • Comparing DMIP simulation results with AMOEBA simulations and experimental data.

Main Results:

  • DMIP accurately reproduces properties of bulk water compared to AMOEBA simulations and experimental data.
  • DMIP achieves a significant reduction in computational time, estimated at around 40%.
  • The DMIP force field demonstrates compatibility with existing polarizable multipole-based force fields for biomolecules.

Conclusions:

  • DMIP presents an efficient and accurate approach for simulating water, balancing electrostatic accuracy with computational cost.
  • The developed water potential is suitable for large-scale simulations and can be integrated into existing biomolecular modeling workflows.