Questions tagged [thermal]

Questions related to the thermal properties of materials.

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3 votes
0 answers
24 views

Thermal conductivity in GROMACS?

Is there any way we can calculate thermal conductivity in GROMACS? I can see the equilibrium Green-Kubo method algorithm, or non-equilibrium Muller-Plathe algorithm implemented in LAMMPS, but don't ...
2 votes
0 answers
37 views

High thermal conductivity in soft, fleece-like textiles [closed]

Fleeces typically exhibit low thermal conductivity, and are often used in winter clothing for their insulating properties. I am seeking a material for a radiant heat application that is soft to the ...
5 votes
2 answers
341 views

Soil Modelling: Getting accurate Thermal Conductivity values

Context: We perform a lot of CFD (Computational Fluid Dynamics) modelling for our clients (geothermal, construction, general underground engineering, etc) where we have to model temperature flows and ...
7 votes
1 answer
328 views

Error while installing ShengBTE

I am trying to install the thirdorder script that is mean to work in tandem with ShengBTE on an Ubuntu OS, but I'm getting the following error: ...
  • 1,015
9 votes
2 answers
372 views

Calculating lattice thermal conductivity using Quantum ESPRESSO and phonopy

How should I calculate lattice thermal conductivity in Quantum ESPRESSO? I have installed phonopy. My Linux distribution is Ubuntu.
  • 1,015
9 votes
1 answer
129 views

Are there other kinds of stability of materials? How to demonstrate that with computation approaches?

I have known some kinds of stability of materials, such as: Mechanical stability; Dynamical stability; Thermal stability In particular, they can be studied with first-principles computational ...
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11 votes
1 answer
147 views

How can we make a mechanically unstable cubic system, stable

I have to calculate the elastic constants of a Cubic system using a Density functional theory-based software. A cubic system will be mechanically stable if it satisfies the Born-stability condition (...
  • 1,653
11 votes
1 answer
98 views

How can I quantify the uncertainty of thermal molecule properties in molecular dynamics simulations?

When doing molecular dynamics simulations, there are countless sources of error (i.e. approximations and numerics). Molecular dynamics can be used to determine intrinsic thermal properties such as ...
16 votes
1 answer
47 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?". ...
  • 1,421