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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 Documentation

Materials Science Panel Explorer

Quickly learn which Schrödinger tools are the best fit for your research.

Materials Science Tutorial

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 Tutorial

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 Tutorial

Diffusion

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

Materials Science Tutorial

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 Webinar

In silico materials development: Integrating atomistic simulation into academic chemistry and engineering labs

In this webinar, we explore Schrödinger’s leading physics-based and machine learning computational technologies and provide a comprehensive introduction to the capabilities of computational modeling in chemistry, materials science, and engineering.

Materials Science Case Study

Molecular dynamics and coarse-grained simulations facilitate the design of new eco-friendly cosmetic formulations

Materials Science Webinar

Cutting-Edge Cosmetics: Innovating for Sustainability with Machine Learning & Molecular Simulations

In this webinar, we explore the challenges chemists face, and how new approaches can help find solutions quicker.

Materials Science Case Study

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

Materials Science Case Study

Exploration and validation of polycyanurate thermoset crosslinking mechanisms

Materials Science Case Study

Prediction of moisture adsorption and effects on amorphous amylose starch

Materials Science Webinar

Battery Tech – Leveraging Atomic Scale Modeling for Design and Discovery of Next-Generation Battery Materials

In this webinar, we present an advanced digital chemistry platform for developing next-generation battery materials with improved properties.

Materials Science Webinar

Chinese: 利用原子尺度建模设计和发现下一代电池材料 | Leveraging Atomic Scale Modeling for Design and Discovery of Next-Generation Battery Materials

This webinar discussed how to drive the development of novel battery materials with molecular simulations.

Materials Science White Paper

The role of digital chemistry across the polymer supply chain

Materials Science Webinar

Overview of Molecular Modelling for Formulations

In this webinar, we give an overview of molecular modeling calculations relevant for formulations in the pharmaceuticals, inks, 3D printing, polymers, batteries and agricultural chemicals industries.

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