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Software used to model the transformation of energy and materials used in industrial chemical plants. - Perform chemical engineering calculations for both steady-state and dynamic simulations - Facilitate process design, production management, and energy-saving performance modeling - Monitor and optimize the performance of chemical engineering process design and manufacture
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Use “in silico first” approach to model materials’ performance and reduce the duration of R&D experiments with Materials Studio.
A Material Safety Data Sheet (MSDS) is required under the OSHA Hazard Communication Standard. It contains information on health effects, exposure and workplace safety. Safetec simplifies MSDS Management, SDS Authoring, Right-to-Know Access and On-site Chemical Audits or Inspections.
Our flagship computational chemistry program Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity (catalysis), and spectra of molecules. Density Functional Theory (DFT) calculations are easily prepared and analyzed with our integrated graphical user interface.
The Citrine Platform empowers your teams to develop new high-performance materials and chemicals faster than ever before.
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CHEMCAD is an integrated suite of intuitive chemical process simulation software that fits into the chemical engineering workflow and supercharges an engineer's efficiency. It continues to evolve to meet the ever-expanding needs of chemical engineers. CHEMCAD is backed by outstanding technical support engineers who understand chemical engineers' challenges and are happy to help you use the software to address every task, every project, every job. The CHEMCAD suite includes six products that can be purchased individually or bundled as needed to accommodate specific industries, projects, and processes. Flexible pricing options are designed to meet varying budget needs.
The COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. Instantaneous calculation of vapor pressures, partition coefficients, solubilities and other LLE and VLE properties. Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models such as UNIFAC. Optimize your solvent mixture for solubility and purification or screen solvents for extraction. Calculate accurate solvation energies and pKa values. Try for yourself!
With the specialized atomistic potential in the reactive force field (ReaxFF) you can model large-scale systems where chemical reactions are occurring. In collaboration with the van Duin group, SCM has parallelized and significantly optimized the original ReaxFF code. Reactions in complex chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer. While traditional, harmonic force fields can not deal with bond breaking and bond formation, ReaxFF was designed to deal with chemically dynamic systems. It can also deal with elements which are notoriously difficult for classical force field, such as transition metals. We include over 80 ReaxFF force field files for many different combinations of elements. ReaxFF is extensively used to model complex reactive mixtures in combustion, batteries, polymer chemistry, and other chemistry & materials science applications. Try for yourself!
CSD-Materials provides access to a range of software and database tools enabling solid form informatics capabilities, allowing you to understand and design materials. The functionality includes sophisticated analysis and prediction of molecular geometry, intermolecular interactions and crystal packing.
Steady-state simulation and optimization of processes ProSimPlus is a process engineering software that performs rigorous mass and energy balance calculations for a wide range of industrial steady-state processes. It is used in design as well as in operation of existing plants for process optimization, units troubleshooting or debottlenecking, plants revamping or performing front-end engineering analysis.