Atoms‐to‐Confinuum (AtC) user package for LAMMPS
Atoms‐to‐Confinuum (AtC) user package for LAMMPS
Atoms‐to‐Confinuum (AtC) user package for LAMMPS
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9<br />
Thermalcouplingusingatc<br />
• CoupledFEM/MDequaMons<br />
2<br />
M N V K<br />
3k<br />
θ<br />
∑ = ∑ α ( vα ⋅fα ) Δ<br />
α<br />
+ ∑<br />
J<br />
fem<br />
IJ J I IJ J<br />
B α<br />
J<br />
m<br />
v<br />
∂U<br />
= − −<br />
∑<br />
α α Iα I α<br />
∂xα<br />
I<br />
• CombinedMD/FEMsystem<br />
hastwo‐waycoupling:<br />
HeatatnodesaffectsMDenergy<br />
throughthermostat<br />
N<br />
λ v<br />
Couplingparameter<br />
(temperature/fluxconstraint)<br />
AtomscontributetonodalheatequaMon<br />
θ