An updated LAMMPS version of H-AdResS enables dual-resolution simulations of interfaces in porous solids, keeping atomistic accuracy while raising efficiency.
Carbone , author H
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2026 3verdicts
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H-AdResS simulations of interfaces require Langevin thermostatting and careful electrostatic treatment; Nose-Hoover and short-range DSF models produce artifacts, and bonded-degree-of-freedom interpolation cannot be added to the Hamiltonian.
A literature survey of supramolecular assembly at organic-semiconductor interfaces and its effects on transistors, LEDs, and photovoltaics, plus simulation challenges.
citing papers explorer
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Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
An updated LAMMPS version of H-AdResS enables dual-resolution simulations of interfaces in porous solids, keeping atomistic accuracy while raising efficiency.
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Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
H-AdResS simulations of interfaces require Langevin thermostatting and careful electrostatic treatment; Nose-Hoover and short-range DSF models produce artifacts, and bonded-degree-of-freedom interpolation cannot be added to the Hamiltonian.
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The interplay of interfaces, supramolecular assembly, and electronics in organic semiconductors
A literature survey of supramolecular assembly at organic-semiconductor interfaces and its effects on transistors, LEDs, and photovoltaics, plus simulation challenges.