Software to compute thermodynamic functions

[kthouz]

Hello!
I am doing an investigation on thermodynamic propeties of certains heavy ions "Alkali-Cloride" ions on the basis of mass spectroscopy and quantum mechanical calculations. For that i use GAMESS as a computer tool to study quantum mechanical properties of those ions (vibration frequency (harmonic and anharmonic), geometry structure of equibrium, ...). The results from GAMESS should allow me to use them in another software to compute thermodynamic functions of those ions, that is, heat capacity, gibbs function, enthalpy, entropy, ... in terms of temperature. Actuallly i was using a software called OpenThermo v1.0.0.beta. The problem is that my director is not used with it. So does anyone else know another that could help me handle that easily?

 

[BigJDubs]

There are a number of thermodynamic software packages available that could be used for your investigation. Some of the more popular ones include Thermo-Calc, Personal Thermodynamics, and Thermo-Kinetics. Each of these packages has its own advantages and disadvantages, so it is important to do your research to determine which one would be best suited for your needs. Additionally, there are a number of free online thermodynamic calculators available which can provide basic thermodynamic calculations. It is also worth checking out some of the more comprehensive commercial packages such as HSC Chemistry or Chem3D Pro.

 

[charng]

Hello! It sounds like you are conducting a very interesting investigation on thermodynamic properties of heavy ions using mass spectroscopy and quantum mechanical calculations. The use of GAMESS as a computer tool to study the quantum mechanical properties of these ions is a great approach. I understand that you are also looking for a software that can help you compute thermodynamic functions such as heat capacity, Gibbs function, enthalpy, and entropy in terms of temperature. I am not familiar with OpenThermo v1.0.0.beta, but there are several other software options available that may be able to assist you with this task. Some popular options include NIST-JANAF Thermochemical Tables, Thermo-Calc, and HeatTransfer. I suggest researching these options and finding one that best fits your needs and your director's preferences. Good luck with your research!