whereJis heat flux across the interface at unit time (W),Ais cross-section area (m−2), and\(\Delta T\)is temperature drop across the interface (K). The simulation was carried out using LAMMPS36with a time step of 1 fs. The modified embedded atomic method (MEAM) potential of Jel...
LAMMPS. And modified embedded-atom method (MEAM) interatomic potentials are employed for the Cu–C and Cu–Si interfaces31,32. In this work, the temperature of the heat source and the heat sink were set to 320 K and 280 K, respectively. To ensure that the temperature...
The unit-cell of MIL-53 is flattened from the original LP form (16.675 × 12.813 × 6.609 Å) to the MP form (18.243 × 10.403 × 6.744 Å). Such reduction of pore size in the y-direction (~2.410 Å) is close to the change of pore size...
d Average interaction energy per unit volume (Ev) of a water molecule or an ion with the surrounding water molecules in bulk water, where the error bars were calculated by calculating the root-mean- square based on the data of 100 configures. e Snapshot structures of the monolayer PbI2 ...
VMo is the volume fraction in the Mo–Ag system (obtained from the atomic distribution of the cross section calculated by LAMMPS). QAg, QMo, are the thermal conductivities of silver and molybdenum, respectively. And the electrical conductivity could be obtained by the Wiedemann-Franz formula (Eq...
Unit tests Unit tests aim at validating individual components of the code, we stress that they are used to monitor the code by developpers but are recommended for normal users. In order to properly run the unit test suite you will need to install pFunit (the unit test framework). To inst...
be only five cubic unit cell lattice parameters ($2 nm— greater than the range of the EAMpotentials). The simula- tion cell dimension in the z-direction was large (at least 40 nm), since the liquid Ga penetrates deep into the grain ...
We used the LAMMPS code to equilibrate 364 MOFs with 200-picosecond NPT MD simulations with the UFF4MOF force field. Each of these simulations is completed within 11 minutes, on average, using between 6 to 14 MPI processes, depending on the number of atoms in the MOF. We identified 102 ...
(the term “cell”, which we define here, refers to the volume of a single Zn4O(CX-bdc)3 repeating unit of the MOF and not to a crystallographic unit cell), thus indicating the presence of very small, ordered domains of a size of about 2 × 2 × 2 MOF cells in dry-...
(225) containing 106 atoms in its primitive unit cell. Being one of the first published MOFs61, it has been intensively studied in the past, and is also included here as it is one of the very few MOFs for which reliable, single crystal thermal conductivity measurement are available67. The...