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MS Transport

Efficient molecular dynamics (MD) simulation tool for predicting liquid viscosity and diffusions of atoms and molecules

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Materials Science

Overview

MS Transport provides access to molecular dynamics (MD) simulation workflows for calculating shear viscosity and the isotropic and anisotropic diffusion coefficients for a particular type of atom or molecule. From the diffusion of Li+ ions in battery polymers to the viscosity of solvents, the equilibrium MD based workflows in MS Transport provide valuable insight into the performance of materials.

Key Capabilities

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Leverage high-speed MD with Desmond to calculate diffusion and viscosity in industrially-relevant clock times
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Calculate diffusion of gasses through matrices, ions through battery polymers, and additives in plastics with user-friendly workflows and analysis viewers
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Predict viscosity with the latest equilibrium molecular dynamics approaches
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Calculate transport properties at desired temperatures and explore the temperature dependance of diffusion and viscosity
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Visualize mean squared displacement  and pressure correlation plots
FeaturedMolecular dynamics simulations accelerate the development and optimization of recyclable tire materials

Molecular dynamics simulations accelerate the development and optimization of recyclable tire materials

Scientists from Evonik and Schrödinger gain a deeper understanding of the impact of additives and macrocyclic structures on trans-polyoctenamer rubber (TOR).

read the case study

Broad applications across materials science research areas

Get more from your ideas by harnessing the power of large-scale chemical exploration and accurate in silico molecular prediction.

Polymeric Materials
Energy Capture & Storage
Pharmaceutical Formulations & Delivery
Semiconductor
Consumer Packaged Goods

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Materials Science
Liquid Electrolyte Properties: Part 1

Learn to perform a variety of calculations on a liquid electrolyte system using Materials Science (MS) Maestro. These properties include: density, radial distribution function, viscosity, and dielectric properties such as polarizability, refractive index, and dielectric constant.

Materials Science
Liquid Electrolyte Properties: Part 2

Learn to perform a variety of calculations on a liquid electrolyte system using Materials Science (MS) Maestro. These properties include: determining the radial distribution function, performing cluster analysis, and calculating the diffusion coefficient.

Materials Science
Diffusion

Learn to use the Diffusion Coefficient Calculations and Results panels to study diffusion for a Li, TFSI and PEG system.

Materials Science
Viscosity

Calculate shear viscosities of a series of alkanes.

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Related Products

Learn more about the related computational technologies available to progress your research projects.

Desmond

High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy

MS Maestro

Complete modeling environment for your materials discovery

OPLS4 & OPLS5 Force Field

A modern, comprehensive force field for accurate molecular simulations

MS CG

Efficient coarse-grained (CG) molecular dynamics (MD) simulations for large systems over long time scales

MS Penetrant Loading

Molecular dynamics (MD) modeling for predicting water loading and small molecule gas adsorption capacity of a condensed system

Force Field Builder

Efficient tool for optimizing custom torsion parameters in OPLS4

Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Materials Science
Conformers influence on UV-absorbance of avobenzone
Materials Science
Synthesis, computational studies and evaluation of benzisoxazole tethered 1,2,4-triazoles as anticancer and antimicrobial agents
Materials Science
Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies
Materials Science
Modified t-butyl in tetradentate platinum (II) complexes enables exceptional lifetime for blue-phosphorescent organic light-emitting diodes
Materials Science
Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes
Materials Science
Probing the photostability of avobenzone with N-acetylcysteine using UV spectroscopy, computational studies and integration into aloe vera gel
Materials Science
Self-Assembled Tamoxifen-Selective Fluorescent Nanomaterials Driven by Molecular Structural Similarity
Materials Science
Understanding the Effect of the Oil-to-Surfactant Ratio on Eugenol Oil-in-Water Nanoemulsions Using Experimental and Molecular Dynamics Investigations
Materials Science
Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS)
Materials Science
Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating Keratin Associated Protein 5-1
view all publications

Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

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Tutorials

Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.

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Other Resources