革新的でコラボラティブ、かつ連携した新規プログラムの管理
To enable materials innovation in today’s face-paced environment, access to a computational chemistry software covering the entire hierarchy of material scales is essential. Simcenter uniquely includes all relevant aspects of computational chemistry: from quantum to molecular and coarse-grained modeling, to informatics and thermodynamics.
It enables realistic models for simulations through scripted workflows that facilitate a data flow of parameters from quantum models all the way to the continuum level. This, combined with a comprehensive computational library, ensures that physical parameters are derived with great accuracy and enables materials innovation across all length and time scales.
To enable materials innovation in today’s face-paced environment, access to a computational chemistry software covering the entire hierarchy of material scales is essential. Simcenter uniquely includes all relevant aspects of computational chemistry: from quantum to molecular and coarse-grained modeling, to informatics and thermodynamics.
It enables realistic models for simulations through scripted workflows that facilitate a data flow of parameters from quantum models all the way to the continuum level. This, combined with a comprehensive computational library, ensures that physical parameters are derived with great accuracy and enables materials innovation across all length and time scales.
With an integrated automatic mapper and parameterization algorithm, Simcenter is the leader in providing modeling solutions for nano- and micro-structured chemical systems. Taking away the painstaking task of designing the coarse-grained model, researchers are able to screen for novel formulations or materials in matter of seconds, reducing R&D costs and accelerating innovation. Simcenter's computational chemistry solution covers all common coarse-grained modeling tools ranging from Brownian to Dissipative Particle Dynamics. Reactive and charged systems can be modeled without the need of extensive force-field development, further enhancing the R&D processes.
With its unrivaled mesoscopic modeling package, Simcenter offers a unique way to model complex polymer systems. Using phase-field models, researchers across industries are able to optimize or discover novel formulations for their blends and formulations. Thanks to its powerful graphical programming environment, users can create and study complex molecular architectures and understand better how they diffuse and distribute within their systems, improving their overall production processes.
Simcenter offers an extensive suite of molecular dynamics algorithms that enable researchers in materials science and chemistry to design their own workflow or force field. Either by importing already made simulations or by developing their own using Simcenter, researchers from many industries design and develop novel materials, including polymers, chemicals, formulations, and so on. The molecular dynamics packages allow users to automatically develop their own force-fields. Engineers are able to tailor their solution to their specific needs with high accuracy.
Simcenter offers a powerful quantum chemical solution to help researchers design novel molecules in record time. Coupled with ab-initio methods, Simcenter provides a complete quantum chemistry platform for researchers to understand the underlying interaction of their systems while developing novel and innovative materials. It includes the well-known NWChem package to model the quantum behavior of solids and molecules, offering insights in the nano-mechanisms of systems and a deep understanding of their macroscale behaviors.