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I have a layer of atoms on a surface and am trying to do a 2D Frenkel–Kontorova-like energy minimization using at first simplex then once that works, with simulated annealing. The number of atoms could range from 100 to 10,000.
Each evaluation for energy from the atomic positions with respect to ...
Can you use statistical thermodynamics to predict the solubility rules for compounds in a solution? Is their an equation of state that relates the ability for a compound to dissolve in a given solution with the temperature, pressure, concentration, and intermolecular forces between the solution a...
Let’s say we have a simple exothermic reaction $\ce{A_{(g)} + B_{(g)} -> C_{(g)}}$
Since it’s exothermic, that means that kinetic energy of C is greater than the kinetic energy of the reagents. However, momentum still has to be conserved : $p_C = p_A + p_B$. In the center of mass reference frame,...
I'm a newbie student in theoretical chemistry, and i just start to learn to basics in this field, and I always encounter a bunch of concepts like Hartree-Fock (HF), Electron Density, DFT. I managed to understand the HF, but the other concepts was a serious headache, I wonder how those scientists ...
I am trying to compute the final composition and temperature of a mixture of syn-gas and air. They enter in at 300 K and 600 K respectively. The syn-gas is a mixture of CO and H2 the proportions of which I am varying from 3:1 to 1:3. Later on, this ratio is fixed and additional nitrogen gas is in...
