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Questions tagged [temperature]

For questions about the concept of temperature in molecular or materials modeling, or about applications in which temperature plays an important role.

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4 votes
1 answer
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Energies from single points vs. AIMD for training Machine Learning Force Fields

I am currently training a force field using machine learning techniques. One way to test the performance of the ML model is to use the force field for a production run (= molecular dynamics) and ...
Lukas's user avatar
  • 303
1 vote
0 answers
20 views

Thermal conductivity and diffusivity of diatomite (also known as diatomaceous earth or kieselguhr) [closed]

Cross-posted on Earth Science and Chemistry. Does anyone know where can I find measured thermal conductivity and thermal diffusivity of diatomite for different temperatures? I'm looking for the ...
Bambino005's user avatar
9 votes
2 answers
196 views

Berendsen thermostat: why are the two time constants not equal?

With reference to the GROMACS manual 2023.2, the discussion of the Berendsen thermostat (p. 362) indicates that the time constant $\tau$ which governs the steepness of the relaxation toward a target ...
KashmirWalla's user avatar
1 vote
0 answers
135 views

Temperature damping parameter in lammps [closed]

I need help on how to set Tdamping in MD simulation. In Lammps documentation it is mentioned that the typical value is 100 for nvt, but when I put this value to my ...
Fryad Sharif's user avatar
7 votes
1 answer
357 views

How is temperature changes implemented in a molecular dynamics simulation?

I copied my question to this community as the advice of a user on Physics SE MD simulations are always associated with a temperature that represents the natural state of a system. However, some ...
Paul's user avatar
  • 71
7 votes
2 answers
2k views

LAMMPS: Why does the NVT fix vary in temprature step-by-step even though I am giving an initial and final temp of 1500K?

I want to perform NVT simulation to study defect dynamics in sic. I want to study dynamics at 1500K. despite of giving initial and final temperature 1500K (also damping parameter as required part of ...
Irslan Ullah Ashraf's user avatar
10 votes
2 answers
988 views

How to calculate temperature dependent phonon band structure in VASP

I want to calculate phonon band structure using VASP for a double perovskite $\ce{A2BB'X6}$. Most of the perovskites are well known for dynamical instability at $\pu{0K}$ but show a dynamically stable ...
astha's user avatar
  • 1,673
9 votes
1 answer
103 views

In which theoretical framework does the size of an atom depend on the temperature of the gas (Bose-Einstein condensates)

In order to pose the question, I reproduce an excerpt from this Physics.SE question, about the size of atoms in a Bose-Einstein condensate (BEC): Heisenberg's uncertainty principle in frames of ...
Arc's user avatar
  • 603
9 votes
1 answer
136 views

Reaction rate estimation for relatively complex reactions

I am looking for a summary of your favorite methods to estimate a reaction rate constant for a “complex” polyatomic reaction (requiring a cell of ~100 atoms) from ab initio methods (the one I have in ...
Barbaud Julien's user avatar
10 votes
2 answers
576 views

Temperature effect on elastic constant using VASP

I want to incorporate the temperature effect on elastic constant (EC) of a system using VASP. From literature, there are two ways which can be used to get the temperature effect on EC i) ab initio ...
Niraja moharana's user avatar
9 votes
1 answer
274 views

Is there an upper limit of temperature after which the quasi-harmonic approximation (QHA) fails?

I can't seem to articulate what made me ask this question but it sprang up when I asked: What does it mean to say a material is 'anharmonic'?. I've heard before that the electronic entropy ...
Hitanshu Sachania's user avatar
18 votes
2 answers
759 views

On the nature of zero-point energy (ZPE)

The harmonic approximation gives a non-zero kinetic energy at 0 K for which Heisenberg's uncertainty principle is used as an explanation. A particle at 0 K couldn't be stationary because that would ...
Hitanshu Sachania's user avatar
12 votes
2 answers
379 views

Converting adsorption binding energy to absolute temperature

The binding interaction energy during the adsorption of system B on system A can give an idea if the interaction is favorable (negative value) or unfavorable (positive value). Also, the absolute value ...
Camps's user avatar
  • 23.6k
17 votes
2 answers
227 views

How to simulate atomic scattering from solid walls at finite temperature for a particles in a box simulation?

I'm not sure if this will be considered on-topic, let's see what happens. I've asked this previously in Physics SE and it was closed as needing focus. It is now past 30 days and too late to consider ...
uhoh's user avatar
  • 2,034
16 votes
1 answer
48 views

Does the thermal evolution of molecular structures critically affect the validity of the calculated magnetic anisotropy?

This is a particular aspect I'm interested in, from the more generic question "Does the thermal evolution of chemical structures critically affect the validity of the calculated physical properties?". ...
agaitaarino's user avatar
  • 1,501