Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Videos

Molecular dynamic simulation methods for anisotropic liquids.

Keiko M Aoki¹, Makoto Yoneya, Hiroshi Yokoyama

¹Yokoyama Nano-Structured Liquid Crystal Project, JST, Tsukuba Research Consortium, 5-9-9 Tokodai, Tsukuba, Ibaraki 300-2635, Japan.

The Journal of Chemical Physics

|July 23, 2004

Summary

This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

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

Sort by

Same author

Nationwide Transition From Percutaneous Nephrolithotomy to Endoscopic Combined Intrarenal Surgery in Japan: A Multicenter Survey of Trends and Complications.

International journal of urology : official journal of the Japanese Urological Association·2026

Same author

Preoperative Use of the Rho Kinase Inhibitor Ripasudil Protects the Corneal Endothelium from Trabeculectomy-Induced Damage.

Clinical ophthalmology (Auckland, N.Z.)·2026

Same author

Genome characterization and environmental DNA-based detection of a novel adenovirus from red seabream (Pagrus major).

Archives of virology·2026

Same author

Mechanism of harmonic structure change with jet angle in flute playing.

The Journal of the Acoustical Society of America·2026

Same author

Validation of an electroencephalography data assimilation-based computational approach for estimating cortical excitation-inhibition balance.

Communications engineering·2025

Same author

Genomic and molecular epidemiological characterization of a novel piscine poxvirus in the red seabream, Pagrus major.

Journal of virological methods·2025

Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026

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

See all related articles

New molecular dynamics simulation methods accurately model anisotropic molecules. These techniques reduce artifacts and improve simulations of materials like liquid crystals and membranes under various pressures.

Area of Science:

Computational Physics
Materials Science
Chemical Physics

Background:

Simulating anisotropic molecules presents challenges due to cell shape artifacts.
Existing methods struggle with constant hydrostatic pressure or volume simulations for these molecules.

Purpose of the Study:

To introduce novel molecular dynamics simulation methods for anisotropic molecules.
To address and reduce artifacts associated with cell shapes in simulations.
To overcome limitations in simulating anisotropic systems under constant pressure or volume.

Main Methods:

Development of molecular dynamics methods incorporating an anisotropic factor in cell dynamics.
Application of these methods to systems with compressible layers and liquid-like layers, such as smectic liquid crystals and membranes.

Related Experiment Videos

Validation of methods for anisotropic liquids, crystals, and isotropic liquids.

Main Results:

Dramatically reduced artifacts related to cell shapes.
Successfully overcame simulation difficulties for anisotropic molecules under constant pressure or volume.
Demonstrated effectiveness for anisotropic liquids (smectic liquid crystals, membranes), crystals, and isotropic liquids.

Conclusions:

The presented molecular dynamics methods offer a significant improvement for simulating anisotropic systems.
These methods are particularly beneficial for materials with complex anisotropic properties.
The approach is versatile and applicable to a broad range of materials, including crystals and isotropic liquids.