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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

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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

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 & webinars

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Materials Science Webinar

Schrödinger Materials Science Seminar Japan 2024 

《無料Webセミナー》材料開発向けシミュレーション・ソフトウェアおよびマテリアルズ・インフォマティクスの活用事例を紹介。

Materials Science Webinar

Taking experimentation digital: Materials innovation using atomistic simulation and machine learning at-scale

In this webinar, we introduce a modern approach to materials R&D using a digital chemistry platform for in silico analysis, optimization and discovery.

Materials Science Webinar

Beyond AI: The importance of physics-based simulations in next generation food design

In this webinar, we explore how physics-based simulations are used in food research and the synergy that can be achieved when they are combined with machine learning models.

Materials Science Webinar

Chemical innovation for regulatory changes: Leveraging digital simulations for efficient molecular design

In this webinar, we explore how digital simulations and molecular modeling tools can be leveraged to better screen substitute chemistry.

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

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

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.

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

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Materials Science Documentation

MS Penetrant Loading

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

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 Publication

Band Gap and Reorganization Energy Prediction of Conducting Polymers by the Integration of Machine Learning and Density Functional Theory

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Advancing efficiency in deep-blue OLEDs: Exploring a machine learning–driven multiresonance TADF molecular design

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Conformers influence on UV-absorbance of avobenzone

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Synthesis, computational studies and evaluation of benzisoxazole tethered 1,2,4-triazoles as anticancer and antimicrobial agents

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Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies

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Modified t-butyl in tetradentate platinum (II) complexes enables exceptional lifetime for blue-phosphorescent organic light-emitting diodes

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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

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Probing the photostability of avobenzone with N-acetylcysteine using UV spectroscopy, computational studies and integration into aloe vera gel

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Self-Assembled Tamoxifen-Selective Fluorescent Nanomaterials Driven by Molecular Structural Similarity

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Understanding the Effect of the Oil-to-Surfactant Ratio on Eugenol Oil-in-Water Nanoemulsions Using Experimental and Molecular Dynamics Investigations

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Training & Resources

Online certification courses

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Tutorials

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