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[Example] Materials Studio Y Additive Properties

[Example] Materials Studio Y Additive Properties

This is an introduction to 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, in addition to semiconductor devices such as transistors and diodes, applications in photocatalysts are also gaining attention. - We will introduce a case 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 Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp

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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 - Application Case of Material Informatics for Predicting the Properties of Organic Molecules

◇Materials Studio: A Case Study on the Application of Material Informatics (MI) to Predict the Properties of Organic Molecules - This presentation introduces a case where the "Materials Studio" and "Pipeline Pilot" tools are used 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. ■ Supports various types of materials ■ Allows for the creation of crystal structures, setting of calculation conditions, and display of calculation results all within 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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Materials development analysis software 'Materials Studio'

Materials development analysis software 'Materials Studio'

Material development simulation software compatible with various types of materials, supporting analysis in quantum mechanics, classical mechanics, and mesoscale.

"Materials Studio" A suite of molecular modeling/simulation tools for next-generation materials development equipped with quantum mechanics (density functional theory), classical mechanics (molecular dynamics calculations), mesoscale (dissipative particle dynamics calculations, etc.), statistics, and analysis/crystallization tools. 【Features】 ■ Simulation software that streamlines materials development Available for use by those engaged in research, development, design, and manufacturing across various industries and fields. ■ Supports various types of materials Effective in predicting how the structure of atoms and molecules relates to the physical properties and behaviors of materials in the fields of materials science and chemistry, aiding in the understanding of physical phenomena. ■ Examples Research and development of crystal growth, thin film formation, fuel cells, lubricants, catalysts, polymers and mixtures, metals and alloys, batteries and fuel cells, etc. ■ Enhanced visualization with "Materials Studio Visualizer" ■ All tasks, including creating crystal structures, setting calculation conditions, and displaying calculation results, can be performed on a single GUI screen. *For more details, please refer to the catalog or feel free to contact us.

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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 primarily due to the π orbitals of the CO molecules. - The colors correspond to the total density of states, with the white areas representing the highest density of states (DOS). ◇ By utilizing "Materials Studio," it contributes to more efficient and easier development of new materials. ■ Also ideal for "Materials Informatics" 【Features】 ■ Simulation software that streamlines material development Available for those engaged in research, development, design, and manufacturing across various industries. ■ 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 Co., Ltd. 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, among others. On the other hand, this characteristic is exclusive to nanosized particles, necessitating the prevention of particle aggregation. Forcite Plus, a module of Materials Studio, assists in observing particle behavior in such cases. 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 efficient and straightforward development of new materials. - 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 Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp

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[Case Study] Tensile Test of Resin and Copper Interface in MaterialsStudio

[Case Study] 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. You can determine the force required to lift epoxy resin with a crosslink density. Additionally, it is possible to derive 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. ■ 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 Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp

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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 study.

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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[Example] Polymer/Metal Surface Interaction in MaterialsStudio

[Example] Polymer/Metal Surface Interaction in MaterialsStudio

Introduction of interaction examples between "polymer/metal surfaces" in Materials Studio.

Case Study Utilizing "Materials Studio" ◇ The interaction at interfaces in polymers is important in a wide range of products. For example, adhesives, coatings, composite materials, films, lubricants, paints, and printing inks. The properties at interfaces are of interest to researchers in these fields. Utilizing one of the modules, "Forcite Plus," helps to understand the structure of interfaces. In this case study, we simulated the interaction between alumina (Al2O3) and polyparanitrostyrene. 【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 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 calculation conditions, and displaying 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] Optical property calculation of coumarin using MaterialsStudio

[Example] Optical property calculation of coumarin using MaterialsStudio

Introduction to simulation examples of optical property calculations 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, coumarin molecules are known to be optically active. By utilizing one of the modules, "DMOL3," it is helpful to understand optical properties in such cases. In this case study, the optical properties of coumarin molecules were simulated in both a vacuum and an aqueous solvent. Furthermore, the consideration of the solvent was done 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 Co., Ltd. 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 electrolyte - 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 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 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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[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-doped metal graphene for the cathode, we analyze the adsorption energy on the metal part concerning lithium polysulfide intermediates. ◎ Calculation Model Using the DMol3 module in 'Materials Studio' for quantum mechanical calculations - The adsorption energy was determined by performing energy calculations on the structure. - Similar calculations were conducted for multiple 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 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] 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 electrodes to observe changes in active materials. - It is believed that the anode experiences volume increase due to the weakening of intercalation bonding in 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 Co., Ltd. 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 study.

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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[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 Introduction - To explore the potential energy surface of chemical reactions, information such as structural, energetic, and kinetic data 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 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. ■ 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] 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 to Band Gap Calculation Examples of Semiconductor GaAs - GaAs, a semiconductor, is used in transistors and has a high electron mobility characteristic. - 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 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 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 Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp

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