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features
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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

Screenshots View All

Screenshots View All

Integrations

Python

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

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