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

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
Liquid–Solid Solutions01:29

Liquid–Solid Solutions

The process of a solid dissolving in a liquid to form a solution is governed by the solubility limit, which is the maximum amount of the solid substance, or solute, that can be dissolved in a specific volume of the liquid or solvent. As the solute dissolves, it reaches a point where no more solute can be dissolved at a given temperature - this is known as the saturation point. However, if further solute is added and it manages to dissolve, the solution becomes supersaturated. Supersaturated...
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...
Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...

You might also read

Related Articles

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

Sort by
Same author

Direct nonequilibrium molecular dynamics simulation of diffusio-osmotic flow in nanopores.

Journal of colloid and interface science·2026
Same author

Predicting Mobility Acceleration in Two-Bead Coarse-Grained Models Using an Augmented RoughMob Framework.

The journal of physical chemistry. B·2026
Same author

Molecular architecture of block-polymer brushes for underwater oil droplet catch-and-release: A constant-pH hybrid Monte Carlo molecular-dynamics study.

The Journal of chemical physics·2026
Same author

Molecular Mechanisms behind Nonmonotonic Surface Tensions of Binary Aqueous <i>n</i>-Diol Mixtures.

The journal of physical chemistry. B·2026
Same author

Plasticization by Water Governs the Hydration-Adhesion Relationship of Cellulose Mucilage.

Biomacromolecules·2026
Same author

Catch and Release of Oil Droplets by Block-Copolymer-Grafted Surfaces: Coarse-Grained Molecular Dynamics Simulations.

ACS macro letters·2025

Related Experiment Video

Updated: Jun 6, 2026

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
11:04

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature

Published on: December 20, 2016

Temperature dependence of coarse-grained potentials for liquid hexane.

Karim Farah1, Aoife Catherine Fogarty, Michael Christian Böhm

  • 1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany. k.farah@theo.chemie.tu-darmstadt.de

Physical Chemistry Chemical Physics : PCCP
|December 16, 2010
PubMed
Summary

This study explores temperature-dependent coarse-grained potentials for liquid hexane using molecular dynamics. A new 2-point interpolation method improves accuracy across wider temperature ranges.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Protocol for Measuring the Thermal Properties of a Supercooled Synthetic Sand-water-gas-methane Hydrate Sample
09:46

Protocol for Measuring the Thermal Properties of a Supercooled Synthetic Sand-water-gas-methane Hydrate Sample

Published on: March 21, 2016

Related Experiment Videos

Last Updated: Jun 6, 2026

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
11:04

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature

Published on: December 20, 2016

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Protocol for Measuring the Thermal Properties of a Supercooled Synthetic Sand-water-gas-methane Hydrate Sample
09:46

Protocol for Measuring the Thermal Properties of a Supercooled Synthetic Sand-water-gas-methane Hydrate Sample

Published on: March 21, 2016

Area of Science:

  • Computational chemistry
  • Materials science

Background:

  • Coarse-grained (CG) potentials are crucial for simulating large molecular systems.
  • Optimizing CG potentials for temperature dependence is challenging.
  • Existing methods for temperature transferability of CG potentials have limitations.

Purpose of the Study:

  • To investigate the temperature dependence of liquid hexane coarse-grained potentials.
  • To extend and evaluate a T-dependent scaling factor approach for CG potentials.
  • To develop and validate a novel 2-point interpolation scheme for CG potentials.

Main Methods:

  • Molecular dynamics simulations of liquid hexane.
  • Iterative Boltzmann Inversion (IBI) method for potential optimization.
  • Application and extension of a T-dependent scaling factor f(T).
  • Development of a 2-point linear interpolation scheme for CG potentials.

Main Results:

  • The accuracy of temperature transferability depends on the chosen reference temperature T(0) and the functional form of f(T).
  • A new 2-point interpolation scheme effectively suppresses inaccuracies in temperature transferability.
  • Accurate coarse-grained simulations of liquid hexane were achieved using the interpolation scheme.

Conclusions:

  • The proposed 2-point interpolation scheme provides accurate coarse-grained potentials for liquid hexane over a wider temperature range.
  • This interpolation approach offers a practical method for developing CG potentials.
  • The findings encourage the use of potential interpolation for broader applicability of CG models.