ScienceDecember 13, 2019

Virtual Fluids?

Exemplary science is the core of everything Dassault Systèmes does. Indeed, the…
Avatar Jens Reinisch

Exemplary science is the core of everything Dassault Systèmes does. Indeed, the deep science underlying our materials and life sciences modeling and simulation applications is critical to customer success. Recognizing this, Dassault Systèmes continues to invest in science—as demonstrated by our acquisition of COSMOlogic, a trusted solution provider for fluid phase computational chemistry founded by Prof. Dr. Andreas Klamt and based in Leverkusen, Germany. Why is this interesting for industry?

Transforming Predictions in Fluid Phase Thermodynamics

COSMOlogic capabilities for predicting fluid phase thermodynamic properties help companies across many industries choose the best solvents to enhance their formulations. COSMOlogic’s chemical engineering solutions can assist you in finding new and green solvents, reducing costs and optimizing chemical reactions and processes to improve product performance. The COSMO-RS method invented by Prof. Dr. Klamt leverages first principle quantum mechanics to help scientists accurately predict properties such as phase diagrams, solubility, vapor pressure and boiling points. COSMO-RS is currently the most direct connection from ab-initio calculations to liquid phase thermodynamics, the bridge between quantum mechanics and chemical thermodynamics. The software supports the simulation of chemical processes in the fluid phase and leverages novel technology that does not require pre-existing data. COSMO-RS’s universal applicability sets it apart from fitted models, making it the most efficient tool for the prediction of fluid phase properties.

COSMOlogic’s predictive thermodynamics modeling calculates the chemical potential of almost any molecule in almost any pure or mixed liquid at variable temperatures. The technology accelerates the prediction of a multitude of properties as a function of concentration and temperature by applying thermodynamically consistent equations.

Since its first publication, COSMO-RS has transformed the way scientists make predictions in fluid-phase thermodynamics from product ideation to delivery. The method drives down the cost of new product development by allowing fast, accurate and reliable modeling to guide and reduce the amount of physical testing required. COSMO-RS also allows teams to calculate or predict important data for substances of high concern where experiments might be difficult or dangerous. For example, the method can support investigations on the environmental fate of explosives and other chemical agents.

Exciting Predictive Possibilities

The integration of COSMOlogic with Dassault Systèmes’ BIOVIA brand is bringing exciting predictive possibilities across multiple domains including chemical engineering, drug design/development, environmental science, formulations, ionic liquids, polymers and quantum chemistry. The combination allows scientists to create and connect biological, chemical and material innovations in an unparalleled scientific management environment permitting simulations over multiple scales from an electronic level to macroscopic properties.

COSMOlogic and Dassault Systèmes are investing in the development of a brand new technology (based on COSMO-RS) that will support predictions for inhomogeneous liquid systems. This new approach will be the first method based on fundamental physics that will provide the capability to predict micellar systems such as emulsions and even the penetration of cell membranes.

A Win-Win for Customers

Customers across a range of industries can now benefit from 1,000 to 10,000 times faster and even more accurate results compared with comparable standard, molecular dynamic calculations for many properties. As a result, COSMOlogic solutions are driving innovations in some of the most important industrial and scientific applications for sustainability including chemical reactor optimization, pesticides and fertilizer formulation design, drug delivery and consumer packaged goods.

Combining COSMOlogic with BIOVIA Dassault Systèmes is proving to be a win for customers of both organizations. COSMOlogic customers gain access to a much larger portfolio of innovation solutions, improved support capabilities and a global footprint. Dassault Systèmes customers benefit from a much more complete and capable set of industry solutions for fluid phase thermodynamic simulations—potentially allowing them to accelerate and drive down the cost of new product development.

Learn more about COSMOlogic tools and application areas.

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