Questions tagged [entropy]

Questions relating to entropy. The entropy S, of a physical system, is related to the number of possible microscopic configurations of that system. It is also a measure of disorder in a physical system.

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1answer
86 views

Rigorous definition of electronic entropy

Suppose we want to compute the exact standard molar electronic entropy of helium at a finite but not very high temperature, say $T = 298.15 \textrm{ K}$. By "standard" I mean the standard ...
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0answers
34 views

Atomic Packing Fraction [closed]

I need to calculate excess entropy of mixing for a particular system of alloy. The excess entropy of mixing is dependent on temperature and it takes into account this temperature dependence by using ...
12
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0answers
115 views

Correlation Functions in the Cluster Variation Method [closed]

I've been referring to Dr Mohri's paper [DOI: 10.1007/s11837-013-0738-5] for the cluster variation method (CVM). I wish to calculate the configurational entropy of a binary FCC system. Cluster ...
14
votes
1answer
285 views

How to calculate the conformational entropy of a molecule?

Introduction It is know that the entropy of a system can be calculated using the formula (1): \begin{equation} \label{eq:entropy_Boltz} S = {k_B}\ln \Omega\tag1 \end{equation} where $k_B$ is the ...
9
votes
1answer
71 views

VASP output energy

Which VASP output energy, after sigma -> 0 or before, do you use when combining with zero point energy and vibrational entropy obtained via vtst tools? (Vtst tools provide the vibrational frequencies ...
15
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4answers
273 views

Are there any open source software for calculating the rotational and translational entropy of molecules?

What is a good open source software for calculating the rotational and translational entropy of molecules? The National Institute of Standards and Technology does not provide standard molar entropy ...
12
votes
1answer
147 views

What are the methods for calculating solvation effects in free energies and how do they compare?

I've just found this paper (J. Chem. Phys. 141, 174106 (2014)) that deals with the translational and rotational entropies in solution. The method is promising but, unfortunately, requires a ...