Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Thermodynamic Potentials01:26

Thermodynamic Potentials

874
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...
874
Density00:56

Density

14.8K
Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
14.8K
Transmission-Line Differential Equations01:26

Transmission-Line Differential Equations

340
Transmission lines are essential components of electrical power systems. They are characterized by the distributed nature of resistance (R), inductance (L), and capacitance (C) per unit length. To analyze these lines, differential equations are employed to model the variations in voltage and current along the line.
Line Section Model
A circuit representing a line section of length Δx helps in understanding the transmission line parameters. The voltage V(x) and current i(x) are measured...
340
Van der Waals Interactions01:24

Van der Waals Interactions

64.1K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
64.1K
Extraction: Partition and Distribution Coefficients01:14

Extraction: Partition and Distribution Coefficients

2.5K
The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...
2.5K
Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

4.0K
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...
4.0K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Revisiting what we lose by coarse-graining: Modeling cooperative hydrophobic phenomena with short-ranged, pair-additive forces.

The Journal of chemical physics·2026
Same author

Accurate Coarse-Graining of Conjugated Organic Molecules in Melts and Thin Films Using Density-Dependent Potentials.

Journal of chemical theory and computation·2026
Same author

Predicting energetic and entropic driving forces with coarse-grained models.

The Journal of chemical physics·2025
Same author

Analysis of mapping atomic models to coarse-grained resolution.

The Journal of chemical physics·2024
Same author

A Tribute to Gregory A. Voth.

The journal of physical chemistry. B·2024
Same author

Surveying the energy landscape of coarse-grained mappings.

The Journal of chemical physics·2024
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
Same journal

Photodynamics of amino acids under UV excitation: Extraterrestrial amino acids.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Jul 19, 2025

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

12.8K

A temperature-dependent length-scale for transferable local density potentials.

Ryan J Szukalo1, W G Noid1

  • 1Department of Chemistry, Penn State University, University Park, Pennsylvania 16802, USA.

The Journal of Chemical Physics
|August 17, 2023
PubMed
Summary
This summary is machine-generated.

This study explores temperature-dependent local density (LD) potentials in coarse-grained (CG) models. Optimized LD potentials accurately predict molecular liquid behavior across temperatures, simplifying simulations.

More Related Videos

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.6K
Characterization of Thermal Transport in One-dimensional Solid Materials
05:20

Characterization of Thermal Transport in One-dimensional Solid Materials

Published on: January 26, 2014

17.4K

Related Experiment Videos

Last Updated: Jul 19, 2025

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

12.8K
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.6K
Characterization of Thermal Transport in One-dimensional Solid Materials
05:20

Characterization of Thermal Transport in One-dimensional Solid Materials

Published on: January 26, 2014

17.4K

Area of Science:

  • Computational chemistry
  • Materials science
  • Statistical mechanics

Background:

  • Coarse-grained (CG) models are essential for simulating large molecular systems.
  • Conventional CG models often use pair potentials, but local density (LD) potentials offer improved accuracy.
  • Understanding the temperature dependence of LD potentials is crucial for their broader application.

Purpose of the Study:

  • To investigate the temperature-dependence of local density (LD) potentials in multiscale coarse-graining (MS-CG) models.
  • To develop accurate and transferable CG potentials for molecular liquids.
  • To establish a method for predicting potentials at new state points without extensive simulations.

Main Methods:

  • Utilized the multiscale coarse-graining (MS-CG) force-matching variational principle.
  • Parameterized pair and LD potentials for one-site CG models of molecular liquids at ambient pressure.
  • Analyzed the sensitivity of LD potential accuracy to the local density length-scale (rc).

Main Results:

  • The accuracy of MS-CG LD potentials depends sensitively on the chosen length-scale (rc).
  • An optimal length-scale (rc*) allows MS-CG potentials to accurately describe reference state points and transfer across temperatures.
  • At ambient pressure, the optimal LD length-scale varies linearly with temperature.
  • A temperature-dependent LD length-scale makes the MS-CG LD potential temperature-independent, while the pair potential varies linearly.
  • Predicted potentials sometimes outperform potentials optimized for specific state points.

Conclusions:

  • A temperature-dependent optimal length-scale simplifies the parameterization of MS-CG potentials for molecular liquids.
  • This approach enables accurate prediction of potentials for new state points, reducing the need for additional atomistic simulations.
  • The findings offer a computationally efficient strategy for modeling molecular liquids across various temperatures.