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soft(Materials) - List of Manufacturers, Suppliers, Companies and Products

Last Updated： Aggregation Period:Sep 03, 2025～Sep 30, 2025
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soft Product List

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[Case Study] Investigation of Graphene Materials for Li-S Batteries

[Case Study] Investigation of Graphene Materials for Li-S Batteries

"Materials Studio" can perform battery property calculations [Case Study] Here we introduce a paper case.

By using nitrogen and metal-doped graphene for the cathode, we analyze the adsorption energy on the metal part with respect to lithium polysulfide intermediates. ◎ Calculation Model Using the DMol3 module in the 'Materials Studio' quantum mechanics calculations - The adsorption energy was determined by performing energy calculations on the structure. - Similar calculations were conducted for various polysulfides and patterns of metal atoms on graphene, allowing for comparisons of the relationship between the number of sulfur atoms in polysulfides and the adsorption energy. ◎ Discussion of the Obtained Physical Property Values - Various PDOS and energy values for Li2Sn/AM were presented. - It was observed that when Cr, Fe, Mn, and Cu were used among the metals investigated, there is a strong interaction between polysulfides and Co-N4/graphene, and that this interaction strengthens as the chain length of the polysulfides decreases. 【Product Features】 ■ Also optimal for "Materials Informatics (MI)" ■ Simulation software that streamlines material development ■ Helps in the development of new materials more efficiently and easily *For more details, please feel free to contact us.

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[Case Study] Water Adsorption on the Surface of V2O5 Electrodes Used in Water Batteries

[Case Study] Water Adsorption on the Surface of V2O5 Electrodes Used in Water Batteries

"Materials Studio" can perform battery property calculations [Case Study] Here we introduce a paper case.

In this paper, we analyze the behavior of water molecules adsorbed on surfaces such as V2O5(1 0 0) using Materials Studio. ◇ It is possible to analyze the relationship between functional groups on the surface of 2D layers, density of states, and adsorption properties. 【Product Features】 ■ Also optimal for "Materials Informatics (MI)" ■ Simulation software that streamlines material development ■ Helps in the development of new materials more efficiently and easily *For more details, please feel free to contact us.

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  • Contract Analysis

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[Case] Electrode Expansion in Charging and Discharging of MaterialsStudio

[Case] Electrode Expansion in Charging and Discharging of MaterialsStudio

"Materials Studio" can perform battery characteristic calculations. [Case Introduction] We will present examples of electrode expansion during charging/discharging.

◇Introduction of Electrode Expansion Cases in Charging/Discharging - Here, we are calculating and plotting the volume of the electrode to observe changes in the active material. - It is believed that the anode experiences an increase in volume due to the weakening of the intercalation bonds in the graphite layers caused by Li intercalation. - In the cathode, the volume increases with the decrease of Li ions. 【Product Features】 ■ Also optimal for "Materials Informatics" ■ Simulation software that streamlines material development Available for use by those engaged in research, development, design, and manufacturing across various industries. ■ Helps in the development of new materials more efficiently and easily. ■ Compatible with various types of materials. ■ All tasks, including crystal structure creation, calculation condition setting, and calculation result display, can be performed on a single GUI screen. *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp

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[Example] MaterialsStudio semiconductor band gap calculation

[Example] MaterialsStudio semiconductor band gap calculation

"Materials Studio" is also useful for semiconductor material development. [Example] We will guide you through the band gap calculation of semiconductor GaAs.

◇Introduction of Band Gap Calculation Example for Semiconductor GaAs - GaAs, a semiconductor, is used in transistors and has the characteristic of high electron mobility. - The energy level between the valence band and the conduction band is called the band gap. - By investigating the band gap, characteristics such as electrical conductivity and conversion efficiency can be understood. - Using quantum mechanical calculations, it is also possible to investigate semiconductors that are attracting attention as materials. 【Product Features】 ■ Also optimal for "Materials Informatics" ■ Simulation software that streamlines material development Available for use by those engaged in research, development, design, and manufacturing across various industries. ■ Helps in the development of new materials more efficiently and easily. ■ Supports various types of materials ■ All tasks, including crystal structure creation, calculation condition setting, and calculation result display, can be performed on a single GUI screen. *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp

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[Example] MaterialsStudio Transition State Exploration

[Example] MaterialsStudio Transition State Exploration

[Example] We will guide you through the exploration of transition states using LST/QST.

◇Transition State Exploration Using LST/QST: Case Study - To explore the potential energy surface of a chemical reaction, information regarding structural, energetic, and kinetic aspects for each step of the reaction process is necessary. - Among that information, finding the transition state is particularly important. - In this case study, we analyze using LST and QST, which are well-known methods for transition state exploration, in Materials Studio. 【Product Features】 ■ Also ideal for "Materials Informatics" ■ Simulation software that streamlines material development Available for use by those engaged in research, development, design, and manufacturing across various industries ■ Helps in the development of new materials more efficiently and easily. ■ Compatible with various types of materials ■ All operations, including crystal structure creation, calculation condition settings, and calculation result display, can be performed on a single GUI screen. *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp

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[Case Study] Reduction of Electrolyte and Formation of SEI Film in MaterialsStudio

[Case Study] Reduction of Electrolyte and Formation of SEI Film in MaterialsStudio

"Materials Studio" can perform battery property calculations [Case Study Introduction].

◇Introduction of examples of electrolyte reduction and SEI film formation - The SEI film refers to the film formed by the decomposition products of the electrolyte on the electrode surface. - Its role includes preventing excessive decomposition of the electrode liquid and regulating the ions absorbed by the electrode; however, an increase in the SEI film can lead to increased electrical resistance and a decline in battery performance. ◆Details of the case - A Li / Li2CO3 / EC model was created. - The energy barrier of the SEI film, which plays a role in preventing excessive ion supply to the electrode, can be observed. - The charge transfer coefficient α, calculated from the Butler-Volmer equation, is approximately 0.22, which matches the experimental value. - This report has enabled a bottom-up modeling approach for battery design. 【Product Features】 ■ Also optimal for "Materials Informatics" ■ Simulation software that streamlines material development It can be used by those engaged in research, development, design, and manufacturing across various industry sectors. ■ Helps in the development of new materials more efficiently and easily. *For more details, please feel free to contact us. Wavefront Inc. Sales Department MAIL: sales@wavefront.co.jp

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[Presentation of Materials] Machine Learning and Material Property Prediction

[Presentation of Materials] Machine Learning and Material Property Prediction

Quickly transform data into knowledge based on informatics! Contributing to the field of advanced materials development.

This document introduces the machine learning and material property prediction capabilities of the 'Materials Science Suite' handled by Schrodinger. This product features a powerful and user-friendly integrated informatics environment. With simple GUI operations, it allows for the analysis of experimental and simulation data using molecular structure fingerprints, visualizing the relationship between molecular structures and physical properties, and building machine learning models to predict the physical properties of new molecular structures. [Contents] ■ Background ■ Glass Transition Temperature ■ Prediction of Polymer Properties ■ KPLS Regression Using Fingerprints ■ Further Developments *For more details, please refer to the PDF document or feel free to contact us.

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