Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Thermal conductivity and viscosity of nanofluids: A review of recent molecular dynamics studies
The heat-transfer enhancement of nanofluids has made them attractive and the subject of
many theoretical and experimental researches over the last decade. Of the theoretical …
many theoretical and experimental researches over the last decade. Of the theoretical …
Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
A systematic method to calculate anharmonic force constants of crystals is presented. The
method employs the direct-method approach, where anharmonic force constants are …
method employs the direct-method approach, where anharmonic force constants are …
Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity
We present a parameterization of the Stillinger-Weber potential to describe the interatomic
interactions within single-layer MoS 2 (SLMoS 2). The potential parameters are fitted to an …
interactions within single-layer MoS 2 (SLMoS 2). The potential parameters are fitted to an …
Quasi‐isotropically thermal conductive, highly transparent, insulating and super‐flexible polymer films achieved by cross linked 2D hexagonal boron nitride …
L An, R Gu, B Zhong, J Wang, J Zhang, Y Yu - Small, 2021 - Wiley Online Library
Polymer‐based thermal management materials (TIMs) show great potentials as TIMs due to
their excellent properties, such as high insulation, easy processing, and good flexibility …
their excellent properties, such as high insulation, easy processing, and good flexibility …
Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal
transport at various length scales in many materials. In this method, two local thermostats at …
transport at various length scales in many materials. In this method, two local thermostats at …
[BOOK][B] Non-equilibrium thermodynamics of heterogeneous systems
S Kjelstrup, D Bedeaux - 2008 - World Scientific
The aim of this book is to present a systematic theory of transport for heterogeneous
systems. The theory is an extension of non-equilibrium thermodynamics for transport in …
systems. The theory is an extension of non-equilibrium thermodynamics for transport in …
Molecular-dynamics simulation of thermal conductivity of silicon crystals
We investigate the thermal conductivity of bulk silicon crystals based on molecular-dynamics
(MD) simulations. If it is taken that the system size must be larger than the phonon mean free …
(MD) simulations. If it is taken that the system size must be larger than the phonon mean free …
Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations
JE Turney, ES Landry, AJH McGaughey… - Physical Review B …, 2009 - APS
Two methods for predicting phonon frequencies and relaxation times are presented. The first
is based on quasiharmonic and anharmonic lattice dynamics calculations, and the second is …
is based on quasiharmonic and anharmonic lattice dynamics calculations, and the second is …
Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations
ES Landry, AJH McGaughey - Physical Review B—Condensed Matter and …, 2009 - APS
The accuracies of two theoretical expressions for thermal boundary resistance are assessed
by comparing their predictions to independent predictions from molecular dynamics (MD) …
by comparing their predictions to independent predictions from molecular dynamics (MD) …