- Our Capabilities
- Specialty Builders
- Analysis and Properties
- Mechanical/Thermal Properties
- Phonon - Thermodynamic Properties
- Transition State Search
- P3C Polymer Property Prediction using Correlations
- LAMMPS-Thermal conductivity
- Embedded Atom Potentials
- MedeA Surface Tension
- Compute Engines
- Climbing Length Scales
- Application Notes
- Atomistic Simulations of Multi-Phase Systems
- MedeA ICME seminar
- Users Group Meeting 2016
Chemical and Petrochemical
With a growing green consciousness around the world, the chemical industry is often under pressure to reinvent. While computational materials science has never been more important to developing environmentally friendly processes, there are also benefits to consider such as improved cost-effectiveness, better process efficiency and a greater competitive advantage.
Materials Design® can help you understand and improve chemical reactions, catalysts, and separation processes.
Now is the time to explore design options at the materials level.
What can Materials Design® do for you? Here are just a few examples of how we can work with your team:
Optimize hydrocracking and hydrotreating of systems such as heavy fractions of crude oils and lignocellulosic biomass by computing the necessary physico-chemical properties and by helping to design catalysts. Computed fluid properties include solubility and diffusivity of CO₂, H₂S, and H₂ at high pressures.
MedeA® predicts these latter properties more reliably than with empirical methods by accurately accounting for energetic (e.g. dipole and quadrupole moments) and entropic (e.g. free volume) effects.
Predict the viscosity of gasoline and diesel fuels at the operating conditions of high-pressure injection pumps.
Introducing new fuel compositions such as biodiesel may require careful re-optimization of the injection process. Pressures up to 300 MPa are typical in such pumps which can increase the fuel viscosity by a factor of 5-10.
With MedeA® viscosity as a function of temperature and pressure may be predicted.
Select zeolites or metal-organic frameworks for separation and purification processes by understanding the absorption and diffusion of low-molar-mass compounds in these matrices.
This is important whether purifying gases; e.g., removing H₂O, CO₂, H₂S, or thiols; removing sulfur-bearing compounds from fuels, or separating H₂ from syngas.
The MedeA® software not only predicts quantitative values for absorption and diffusion, but also allows you to understand the origin of the selectivity which often results from coupled entropic and energetic effects, thus optimizing the choice of zeolites of MOF’s.
Screen and understand materials and process conditions for CO₂ capture by understanding volumetric properties and phase behavior and the influence of impurities.
Optimize Fischer-Tropsch synthesis by understanding the phase behavior of the syngas (H₂ + CO) together with hydrocarbon impurities as a function of process conditions.
Contribute to the design novel heterogeneous and homogeneous catalysts by computing the thermodynamic and kinetic properties and understanding the details of the reaction mechanism.
Replace HFC refrigerants, e.g. by finding additives to supercritical CO₂.
Compute fluid properties when experiments are difficult or impossible:
e.g. toxic or unstable compounds, extreme temperatures or pressures, small by-products which are difficult and costly to isolate and characterize.
Optimize distillation processes by computing azeotropes.
Complement process engineering simulations by computing transport and equilibrium properties for input when experimental values are not available.