Thermodynamics
- AutoMeKin
AutoMeKin (formerly known as tsscds) is a computer program that has been designed to discover reaction mechanisms and solve the kinetics in an automated fashion. AutoMeKin obtains transition state guess structures from trajectory simulations of the highly vibrationally excited species. From the obtained TS structures, minima and product fragments are determined following the intrinsic reaction coordinate. Finally, having determined the stationary points, the reaction network is constructed and the kinetics is solved. The program is interfaced with MOPAC2016 and Gaussian 09 (G09).
A computer program for finding reaction mechanisms and solving the kinetics.
- Authors
- George L. Barnes
- David R. Glowacki
- Sabine Kopec
- Emilio Martinez-Nunez
- Daniel Pelaez-Ruiz
- Aurelio Rodriguez
- Roberto Rodriguez-Fernandez
- Robin J. Shannon
- James J. P. Stewart
- Pablo G. Tahoces
- Saulo A. Vazquez
- LICENSE
Phase diagram of an ideal solution at fixed temperature
The following plot shows the vapor-liquid phase diagram for a binary ideal mixture (components: A and B). The vapor pressures of the pure substances are [math]p_A^*[/math] and [math]p_B^*[/math], respectively.
The blue curve shows the vapor pressure [math]p[/math] of the mixture as a function of the mole fraction of A in the liquid [math]x_A^l[/math]:
[math]p=p_B^*+(p_A^*-p_B^*)x_A^l[/math]
The red curve shows the vapor pressure [math]p[/math] of the mixture as a function of the mole fraction of A in the vapor [math]x_A^v[/math]:
[math]p=\dfrac{p_A^*p_B^*}{p_A^*-(p_A^*-p_B^*)x_A^v}[/math]
In the example below [math]p_A^*=1[/math] (a.u.) and the value of [math]p_B^*[/math] can be changed moving the slider below.
The number of moles in each phase (liquid or vapor) can be obtained from the lever rule:
[math]n^l\overline{\text{BK}}=n^v\overline{\text{KR}}[/math]
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