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Average Ratings 0 Ratings
Description
BIOVIA TURBOMOLE is an advanced software package for quantum chemistry that specializes in ab initio electronic structure calculations for a variety of systems, including molecules, clusters, periodic structures, and solutions. Originally developed at the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, the package is currently managed by TURBOMOLE GmbH, which has expanded its capabilities to include a wide range of computational methods such as density functional theory (DFT), Møller–Plesset perturbation theory, coupled-cluster techniques, and GW-Bethe–Salpeter approaches. It stands out for its ability to provide precise predictions related to chemical reactions, spectroscopy, and simulations of optical devices. Key features include optimization of reaction pathways, searches for transition states, and the modeling of solvation effects through COSMO-RS. Additionally, its spectroscopic tools cover various techniques such as IR, Raman, VCD, UV-Vis, and vibronic spectra, while simulations of optical properties are enhanced by sophisticated methods for spin-orbit coupling and relativistic all-electron calculations. This powerful software thus serves as an essential resource for researchers aiming to explore complex chemical systems and their properties.
Description
MFiX, which stands for Multiphase Flow with Interphase eXchanges, serves as an open-source solver designed for multiphase flow and is recognized as NETL’s primary suite of computational fluid dynamics tools for simulating reacting multiphase flows. It has established itself as a benchmark for the comparison, implementation, and assessment of constitutive models in multiphase flow scenarios and has been utilized across a wide variety of multiphase flow devices and industrial applications. Offering various modeling techniques, MFiX includes the Two-Fluid Model, Discrete Element Model, Coarse-Grained Particle DEM, Superquadric Particle DEM, Glued-Sphere Particle DEM, Particle-in-Cell model, hybrid approaches, and a dedicated single-phase solver tailored for granular flows. These advanced models enable the simulation of numerous systems such as gasifiers, circulating fluidized bed combustors, fluidized beds, fluid catalytic crackers, and chemical looping combustion systems, addressing complex interactions involving hydrodynamics, heat transfer, species transport, and various chemical reactions. As a result, MFiX contributes significantly to the understanding and optimization of these intricate processes in both research and industrial settings.
API Access
Has API
API Access
Has API
Integrations
Python
Pricing Details
No price information available.
Free Trial
Free Version
Pricing Details
Free
Free Trial
Free Version
Deployment
Web-Based
On-Premises
iPhone App
iPad App
Android App
Windows
Mac
Linux
Chromebook
Deployment
Web-Based
On-Premises
iPhone App
iPad App
Android App
Windows
Mac
Linux
Chromebook
Customer Support
Business Hours
Live Rep (24/7)
Online Support
Customer Support
Business Hours
Live Rep (24/7)
Online Support
Types of Training
Training Docs
Webinars
Live Training (Online)
In Person
Types of Training
Training Docs
Webinars
Live Training (Online)
In Person
Vendor Details
Company Name
Dassault Systèmes
Founded
1981
Country
France
Website
www.3ds.com/products/biovia/turbomole
Vendor Details
Company Name
National Energy Technology Laboratory
Country
United States
Website
mfix.netl.doe.gov/products/mfix/
Product Features
Chemical
Certificates of Analysis
Chemical Process Simulation
Computer-Assisted Structure Elucidation (CASE)
ISO Management
Inventory Management
Particle Tracking
Reporting & Statistics
Samples Tracking
Traceability
Uncertainty Analysis