Is there any way to use MOPAC output file which contains thermodynamic calculation and change it to the NASA polyonominal format?

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

How Can I bring as much common elements in steel as possible to calculate stable phase(s) in OpenCalphad?

As I was tweaking step-by-step OpenCalphad6 Macros step1.ocm involving phase and thermal property calculation of a High-speed steel, I could not incorporate more than 6 elements in the steel...

01 March 2021 8,840 1 View

How to find the right number of integration points in second order 3d finite elements?

I am familiar with finite element simulations and numerical schemes like the Gauss Legendre quadrature. I also know that the Gauss integration yields exact values for polynomials up to degree 2n-1...

27 February 2021 6,818 3 View

What is the error of the Txy diagram?

Hi, I know the attached Txy diagram has an error but can't figure it out. Could you please look at the diagrams and explain it to me?

23 February 2021 4,239 1 View

How the values of errors can be calculated for thermodynamic data?

I have calculated thermodynamic parameters for surfactant solutions in aqueous and mixed alcoholic solvents. I want to calculate the value of errors in the data and represent it in the table along...

22 February 2021 239 2 View

Can anyone help with an Accurate Diffuser Expansion Loss formula for rectangular shaped diffusers in turbulent flow regime?

I have tried Idelchik's Handbook of Hydraulic Resistance 4th Edition (2007 page 300) formulas and across some range the formulas are reported valid for, the law of conservation of energy is...

20 February 2021 2,504 1 View

How can we determine the positive definiteness of multivariable polyomial? Is there any MATLAB function available for that?

Can we check the positive definiteness of a multivariable polynomial using MATLAB functions? Of course in literature, there are few complex methods that use tensor algebra. However, before going...

16 February 2021 1,218 3 View

Infinite order of Laguerre?

If Lmn(x) is the Laguerre polynomial of order m and degree n Is there a means of computing Lmn(x) for 1) m goes to infinity 2) n goes to infinity

08 February 2021 6,320 4 View

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

17 January 2021 5,522 3 View

What are the conditions on projection operators in order to have optimal L^2 numerical estimates?

Mixed finite element methods employ numerical spaces that are, most of the time, something different than the full P^k spaces (polynomials with order up to k). For example, the BDM_k spaces for...

04 January 2021 2,009 2 View

Dudley J Benton

I don't know about MOPAC, but if you're referring to the NASA Glenn property tables, you might be interested in my Excel Add-In that provides convenient access to 2035 substances. There's more free software at the second link.

http://dudleybenton.altervista.org/software/NASAGlenn100.zip

http://dudleybenton.altervista.org/software/index.htm