Questions tagged [thermal]
Questions related to the thermal properties of materials.
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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 ...
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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 ...
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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 ...
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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:
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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.
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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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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 (...
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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 ...
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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?". ...
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