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Development simulation software Product List

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[Example] Materials Studio - Prediction of Physical Properties of Organic Molecules

[Example] Materials Studio - Prediction of Physical Properties of Organic Molecules

[Case Study] Materials Studio: Application of Machine Learning to Organic Molecules - A Case Study of Applying Materials Informatics to Predict the Properties of Organic Molecules.

◇Application of Materials Studio and Material Informatics (MI) to the prediction of physical properties of organic molecules - This presentation introduces a case study utilizing the "Materials Studio" and "Pipeline Pilot" tools to estimate the lipophilicity and hydrophilicity of organic molecules. 【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 settings, and display of calculation results, 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] Materials Studio Y Additive Properties

[Example] Materials Studio Y Additive Properties

[Example] Introducing the properties of Y-doped ZnO monolayers in semiconductor devices using Materials Studio.

◇Materials Studio Semiconductor Device Y Additive ZnO Monolayer Characteristics Case Study - As a semiconductor-based technology, applications for semiconductor devices such as transistors and diodes, as well as photocatalysts, are gaining attention. - We will introduce a case study utilizing "Materials Studio" for semiconductor-based photocatalysts. 【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 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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[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] Metal ion aggregation in the electrolyte of MaterialsStudio

[Example] Metal ion aggregation in the electrolyte of MaterialsStudio

Introduction of aggregation cases of metal ions in electrolyte solutions using "Materials Studio".

"Materials Studio" can perform battery characteristic calculations [Case Study] ◇ Introduction of aggregation cases of metal ions in electrolytes - RDF calculations were conducted to investigate the aggregation of LiPF6/PC-based electrolytes. - From the RDF, the size of the solvation shell can be examined. - Additionally, using this model, ion diffusion coefficients and charge transport characteristics can also be calculated. [Product Features] ■ Also ideal for "Materials Informatics" ■ Simulation software that streamlines material development It can be utilized 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 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] 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 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] 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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[Case Study] Li Ion Diffusion Energy on Graphite Anode

[Case Study] Li Ion Diffusion Energy on Graphite Anode

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

By profiling the diffusion energy of ions within the holy graphite, we are conducting discussions on the effects of the holy structure using Materials Studio. ◇ The effects associated with the improvement treatment of graphite anodes can be confirmed. 【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] 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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Semiconductor Material Development Analysis Software 'Materials Studio'

Semiconductor Material Development Analysis Software 'Materials Studio'

Effective materials development simulation software for "Materials Informatics" - 'Materials Studio'

By utilizing tools and collaborating, we can contribute to new material development more efficiently and easily. ■ Ideal for "Materials Informatics" This is a group of molecular modeling/simulation tools for next-generation material development equipped with quantum mechanics, classical mechanics, mesoscale, statistics, and analysis/crystallization tools. 【Features】 ■ Simulation software that streamlines material development It can be used by those engaged in research, development, design, and manufacturing across various industries. ■ Supports various types of materials ■ All tasks, including crystal structure creation, calculation condition settings, and calculation result display, can be performed on a single GUI screen. 【Examples】 Tribochemical (lubrication) reactions Analysis of CFRP (carbon-based materials) Crystal growth, thin film formation, fuel cells, lubricants, catalysts, polymers, mixtures, metals and alloys, batteries, and fuel cells, etc. *For more details, please feel free to contact us. Wavefront Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp URL: http://www.wavefront.co.jp/

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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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[Example] Tensile test of resin and copper interface in MaterialsStudio

[Example] Tensile test of resin and copper interface in MaterialsStudio

Introduction of tensile test case for resin and copper interface in Materials Studio.

Case Study Utilizing "Materials Studio" ◇ It is possible to observe the movement of molecules during tensile testing. It is possible to determine the force required to lift epoxy resin with a crosslink density. Additionally, it is possible to determine the crosslinked structure in an amorphous state. 【Product Features】 ■ 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. ■ Supports various types of materials. ■ All tasks, 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 Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp

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[Example] STM Simulation of MaterialsStudio

[Example] STM Simulation of MaterialsStudio

Introduction of STM image simulation examples of CO on Pd in "Materials Studio".

Case Study Utilizing "Materials Studio" ◇ Example of "STM Simulation of CO on Pd" - The STM simulation can easily distinguish the differences of CO adsorbed on Pd. - The shape of the STM image suggests that the contrast is mainly due to the π orbitals of the CO molecules. - The colors correspond to the total density of states, with the white areas corresponding to the highest density of states (DOS). ◇ By utilizing "Materials Studio," it contributes to more efficient and easier development of new materials. ■ Also optimal for "Materials Informatics" 【Features】 ■ Simulation software that streamlines material development Available for use by those engaged in research, development, design, and manufacturing across various industries. ■ Compatible with various types of materials ■ All processes 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 Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp

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[Example] Optical property calculation of coumarin using MaterialsStudio

[Example] Optical property calculation of coumarin using MaterialsStudio

Introduction of a simulation case for calculating the optical properties of coumarin using Materials Studio.

Case Study Utilizing "Materials Studio" ◇ Coumarin molecules are a type of aromatic compound derived from plants, represented by cherry leaves. Additionally, it is known that coumarin molecules are optically active. By utilizing one of the modules, "DMOL3," we can gain insights into optical properties in such cases. In this case study, we simulated the optical properties of coumarin molecules in both vacuum and aqueous solvent. Furthermore, the consideration of the solvent was conducted using the COSMO solvent model. 【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 ■ Allows for the creation of crystal structures, setting of calculation conditions, and display of calculation results all 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] Aggregation of gold nanoparticles in aqueous solvent using MaterialsStudio.

[Example] Aggregation of gold nanoparticles in aqueous solvent using MaterialsStudio.

Introduction to the aggregation of gold nanoparticles in aqueous solvent using Materials Studio.

Case Study Utilizing "Materials Studio" ◇Metal nanoparticles, which are nanosized metal particles, are attracting attention due to their unique properties. A typical example is surface plasmon resonance, which is the basis for the vibrant colors seen in stained glass and other materials. However, since this characteristic is exclusive to nanosized particles, it is necessary to prevent particle aggregation. Forcite Plus, a module of Materials Studio, helps observe particle behavior in such cases. 【Product Features】 ■ Ideal for "Materials Informatics" ■ Simulation software that streamlines material development It can be used 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 ■ Allows for the creation of crystal structures, setting of calculation conditions, and display of calculation results all 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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