Questions tagged [statistical-thermodynamics]
Questions relating to the discipline of statistical thermodynamics.
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How to use the HNC approximation to find the change in grand potential
I am reading Hansen and MacDonald's Theory of Simple Liquids, and I am going through Integral Equation theories.
In section 4.3, they put forward the equation (4.3.14),
$${\small \Omega _{\phi} = \...
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Is it possible to evaluate rotational and vibrational partition functions for diffusion in the Eyring Theory of Absolute Rates?
Let us consider the usual expression for Diffusion processes and diffusion coefficients in the Eyring's theory:
$$D=\lambda^2k = \lambda^2 \frac{k_BT}{h}\frac{\Omega_\ddagger}{\Omega}e^{-\frac{\...
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How to get statistical temperature from WHAM?
I ran a series of replica exchange molecular dynmaics for the different temperatures. I used WHAM to sample metastable states. From the results of WHAM, we can get probabilties ($p
$) from the energy ...
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How do I define the density of system?
Lets' say I have a solid nanomaterial made with N atoms in a simulation box with a volume of V as shown below. In this case, the number density of my material is simply $\frac{N}{Volume\; of \; ...
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Statistical properties of semi-flexible polymers
I am reading Statistical Physics of Particles by Kardar. I am struggling with problem 12d, in chapter 2, about semi-flexible polymers in two dimensions. The problem is as follows:
Configurations of a ...
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How to get started modeling liquid crystals?
I am an experimentalist who is interested in getting hands on experience with how simulations play into our understanding of liquid crystal formation. I have tried to read several reviews on the topic ...
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Relationship between grand potential and free energy?
What is the fundamental relationship between grand potential and free energy? In other words, what assumptions need to be made in order to obtain the free energy equation rather than the grand ...
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