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.

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
Pharmaceutical Formulations & Delivery
Consumer Packaged Goods
Organic Electronics
Energy Capture & Storage

Documentation & Tutorials

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

Materials Science Tutorial

Penetrant Loading

Learn to use the penetrant loading and viewer panels to place water molecules into a crosslinked polymer matrix using grand canonical Monte Carlo and molecular dynamics simulation.

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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

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.