COSMOlogic COSMOthermX 21.0 crack download working

COSMOthermX 21.0 is a powerful software tool primarily used in the field of chemical engineering, physical chemistry , and process simulation for predicting thermodynamic properties of chemical mixtures using the COSMO-RS (Conductor-like Screening Model for Real Solvents) methodology.

Developed by COSMOlogic GmbH & Co. KG (a company now part of BIOVIA , a Dassault Systèmes brand), COSMOthermX allows scientists and engineers to calculate thermodynamic data such as:

• Vapor-liquid equilibria (VLE)
• Liquid-liquid equilibria (LLE)
• Activity coefficients
• Partition coefficients (logP)
• Solubilities
• pKa values
• Enthalpies of mixing
• Surface tensions
• And more

Key Features of COSMOthermX 21.0

1. Thermodynamic Predictions Without Experimental Data

• Based on quantum chemical calculations (usually via Turbomole or other DFT tools)
• Uses COSMO surface charge densities to predict thermodynamic behavior
• Eliminates the need for extensive lab work in many cases

2. Integrated GUI (Graphical User Interface)

• User-friendly interface for setting up calculations and visualizing results
• Supports batch processing for high-throughput screening of solvents or compounds

3. Database of Pre-Calculated COSMO Files

• Comes with a database of pre-computed .cosmo files for thousands of molecules
• Users can also generate their own using compatible quantum chemistry software

4. Support for Ionic Liquids

• Specialized models for handling ionic liquids and charged species
• Useful in green chemistry and solvent design applications

5. Integration with Process Simulators

• Can be integrated with tools like Aspen Plus , gPROMS , or PRO/II for property prediction in process flowsheets

6. New Features in Version 21.0

• Enhanced accuracy in solubility predictions
• Improved modeling of hydrogen bonding and polar systems
• Better performance and faster computation times
• Expanded molecule database
• Enhanced visualization tools for sigma profiles and interaction energies

Typical Applications

Workflow with COSMOthermX 21.0

1. Generate COSMO Files :
   • Using quantum chemistry software like TURBOMOLE
   • Or use precomputed files from the built-in database
2. Set Up Mixture Components :
   • Define components and compositions in COSMOthermX
3. Run Thermodynamic Calculations :
   • Choose desired property (e.g., VLE, LLE, logP)
4. Analyze Results :
   • View tables, plots, and export data for further analysis or integration into process simulators

Example: Solubility Prediction

Let’s say you want to predict the solubility of ibuprofen in various solvents:

1. Load the COSMO file for ibuprofen.
2. Select solvents from the database.
3. Run a solubility calculation at a given temperature.
4. COSMOthermX returns predicted solubility in mol fraction or g/L.

This helps in selecting optimal solvents for crystallization, formulation, or cleaning processes.

System Requirements (Approximate for COSMOthermX 21.0)

• Operating System : Windows 10/11 (64-bit), Linux (available upon request)
• RAM : Minimum 8 GB (16–32 GB recommended for large-scale simulations)
• Disk Space : 10–20 GB (depending on database size)
• License : Dongle-based or network license server
• Optional : TURBOMOLE integration for generating new COSMO files

Learning Resources

• Official COSMOlogic / BIOVIA Documentation
• User Manual for COSMOthermX 21.0
• Tutorial Videos (on YouTube or official website)
• Workshops and Webinars offered by Dassault Systèmes/BIOVIA
• Scientific Publications citing COSMO-RS and COSMOtherm applications

‍ Tips for New Users

• Start with the built-in examples and tutorials.
• Use pre-calculated COSMO files first before running your own quantum calculations.
• Learn how to interpret sigma profiles and screening charges — they’re key to understanding molecular interactions.
• Integrate with Aspen Plus if working on industrial process modeling.

Where to Get It

You can obtain COSMOthermX 21.0 through: