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Related Concept Videos

Potential Energy00:52

Potential Energy

42.7K
The energy stored by a structure and location of matter in space is called potential energy. For instance, raising a kettlebell changes its spatial location and increases its potential energy. Similarly, a stretched rubber band contains potential energy which, under certain conditions, can be converted into other forms of energy, such as kinetic energy.
Chemical bonds that form attractive forces between atoms also contain potential energy, called chemical energy. When a chemical reaction...
42.7K
Potential Energy01:09

Potential Energy

1.0K
A conservative force, such as a gravitational or elastic force, gives the body the capacity to do work. This capacity, measured as the potential energy, depends on the body's location or “position” relative to a fixed reference position or datum. The gravitational potential energy is considered zero at the reference point. Suppose a body is located at some vertical distance above a fixed horizontal reference or datum. In that case, the weight of the body has positive gravitational potential...
1.0K
Cell Potential and Free Energy02:58

Cell Potential and Free Energy

46.5K
Thermodynamics of a Redox Reaction
Thermodynamics is the branch of physics dealing with the relationship between heat and other forms of energy. In an electrochemical cell, chemical energy is converted into electrical energy.
Thus, a link can be predicted between cell potential, free energy change, and the equilibrium constant for the reaction. Cell potential can also be measured as the oxidant or the reducing strength, and similar acid-base strength measures are reflected in equilibrium...
46.5K
Surface Tension and Surface Energy01:16

Surface Tension and Surface Energy

3.3K
When a paint brush is immersed in water, the bristles wave freely inside the water. When it is taken out, the bristles stick together. The reason behind this effect is surface tension.
Consider a beaker filled with liquid. The bulk molecules in the liquid experience equal attractive forces on all sides with the surrounding molecules. However, the surface molecules experience a net attractive force downward due to the bulk molecules. The surface of the liquid behaves like a stretched membrane,...
3.3K
Types of Potential Energy01:16

Types of Potential Energy

10.0K
Potential energy is also known as energy at rest or stored energy. Common types of potential energy include the gravitational potential energy stored in an apple hanging from a tree, the electrical potential energy stored in an object due to the attraction or repulsion of electric charges, and the chemical potential energy stored in the bonds between atoms and molecules. Additionally, the nuclear energy stored in an atomic nucleus and the elastic energy stored in a stretched spring due to its...
10.0K
Gravitational Potential Energy01:14

Gravitational Potential Energy

26.5K
Potential energy is not just a property of each object, but also a property of the interactions between objects in a chosen system. For each type of interaction present in a system, there is a corresponding type of potential energy. The total potential energy of the system is the sum of the potential energies of all the objects. Potential energy can be classified into two major categories: gravitational potential energy and elastic potential energy. The potential energy associated with a...
26.5K

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Long-term Potentiation of Perforant Pathway-dentate Gyrus Synapse in Freely Behaving Mice
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AUTOSURF: A Freely Available Program To Construct Potential Energy Surfaces.

Ernesto Quintas-Sánchez1, Richard Dawes1

  • 1Department of Chemistry , Missouri University of Science and Technology , Rolla , Missouri 65401 , United States.

Journal of Chemical Information and Modeling
|December 22, 2018
PubMed
Summary
This summary is machine-generated.

AUTOSURF is a new, free code that automates the creation of potential energy surfaces (PESs) for molecular systems. It uses advanced algorithms for accurate fitting of electronic energies with minimal user intervention.

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Area of Science:

  • Theoretical Chemistry
  • Computational Chemistry
  • Molecular Dynamics

Background:

  • Potential energy surfaces (PESs) are fundamental to understanding molecular spectroscopy and dynamics.
  • Automating the construction of accurate PESs is crucial for advancing theoretical chemical studies.

Purpose of the Study:

  • To introduce AUTOSURF, a freely distributed software for the automated construction of potential energy surfaces (PESs).
  • To provide a tool that automates the entire process of PES fitting, from data selection to final refinement.

Main Methods:

  • Utilizes a local interpolating moving least-squares methodology for PES fitting.
  • Incorporates iterative refinement and symmetry recognition for enhanced accuracy.
  • Interfaces with popular electronic structure codes (e.g., MOLPRO, GAUSSIAN) for ab initio energy calculations.

Main Results:

  • AUTOSURF automates the generation and fitting of PESs for van der Waals systems with two rigid fragments.
  • The code achieves negligible fitting error for high-level electronic energies.
  • It is well-suited for highly anisotropic interactions, overcoming limitations of traditional methods.

Conclusions:

  • AUTOSURF significantly reduces human supervision in the PES construction process.
  • The software is designed for parallel execution on Linux systems, from workstations to HPC clusters.
  • Future development includes a version for reactive systems with up to five atoms.