MS Penetrant Loading
Molecular dynamics (MD) modeling for predicting water loading and small molecule gas adsorption capacity of a condensed system
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.
Key Capabilities
Calculate small molecule adsorption into solid or liquid materials using GCMC combined with NVT or NPT MD
Calculate uptake of water at varying temperatures and humidities
View results in standard experiment formats such as % uptake and % volume change
Provide access to high speed simulation workflows with Desmond GPU
Consider the impact of water on properties such as glass transition temperature (Tg)
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
Pharmaceutical Formulations & Delivery
Consumer Packaged Goods
Organic Electronics
Energy Capture & Storage
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Publications
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Training & Resources
Online certification courses
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Tutorials
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