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MS Penetrant Loading

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

Materials Science: Penetrant Loading

Overview

MS Penetrant Loading allows simulations of the loading of a condensed system such as a polymer, zeolite, or molecular solid by a small rigid molecule, such as water or methane. The calculation provides a measure of the hygroscopicity or loading capacity of the condensed phase. It runs Grand Canonical Monte Carlo (GCMC) simulations in Desmond, allowing for the combination of Monte Carlo and molecular dynamics (MD) for substrate relaxation. This results in more realistic loading while allowing for the quick screening of materials for equilibrium adsorption.

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Key Capabilities

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Calculate small molecule adsorption into solid or liquid materials using GCMC combined with NVT or NPT MD
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Calculate uptake of water at varying temperatures and humidities
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View results in standard experiment formats such as % uptake and % volume change
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Provide access to high speed simulation workflows with Desmond GPU 
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Consider the impact of water on properties such as glass transition temperature (Tg)
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Provide insights into the swelling of materials during water uptake

Case Studies

Discover how Schrödinger technology is being used to solve real-world research challenges.

Exploration and validation of polycyanurate thermoset crosslinking mechanisms

Prediction of moisture adsorption and effects on amorphous amylose starch

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
Complex Formulations
Consumer Packaged Goods
Organic Electronics
Energy Capture & Storage
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Publications

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

Materials Science
Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS)

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.

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.