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  6. What can be understood from molecular dynamics calculations

What can be understood from molecular dynamics calculations

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last updated:Mar 12, 2025

一般財団法人材料科学技術振興財団 MST
一般財団法人材料科学技術振興財団 MST
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We will introduce the target of analysis, the physical property information obtained, and examples of analysis that can be understood from molecular dynamics calculations.

In molecular dynamics simulations, the motion of particles (atoms and molecules) is simulated by applying Newton's equations of motion to individual particles, and the physical properties of the system are calculated based on statistical thermodynamics, along with evaluating the response and dynamics to external fields such as temperature and pressure. The results obtained are effective for predicting the structure and properties of materials and contribute to solving problems in research and development involving materials engineering and molecular biology.

    Contract measurement
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What can be understood from molecular dynamics calculations

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?Analysis targets (calculations require information about the system's composition and structure, as well as external conditions such as temperature and pressure) ?The main analysis targets are aggregates such as atoms and molecules ?It is possible to handle various systems such as bulk, interfaces, and surfaces in solids, liquids, and gases ?Examples of molecular dynamics calculation analysis ?Structural analysis of amorphous aluminum oxide ?Extension calculation of polyethylene ?Glass transition temperature of polypropylene ?Solid-phase growth of silicon ?Permeability evaluation of lipid bilayer structures

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一般財団法人材料科学技術振興財団 MST

一般財団法人材料科学技術振興財団 MST

Testing, Analysis and Measurement

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MST is a foundation that provides contract analysis services. We possess various analytical instruments such as TEM, SIMS, and XRD to meet your analysis needs. Our knowledgeable sales representatives will propose appropriate analysis plans. We are also available for consultations at your company, of course. We have obtained ISO 9001 and ISO 27001 certifications. Please feel free to consult us for product development, identifying causes of defects, and patent investigations! MST will guide you to solutions for your "troubles"!

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