☆ 4.7 Article

Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect

JOURNAL OF CHEMICAL PHYSICS (2022)

Related references

Note: Only part of the references are listed.

Article Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Add to Collection

Article Physics, Applied

Quantum phonon transport through channels and molecules-A Perspective

Bernd Gotsmann et al.

Summary: This Perspective discusses the concepts, theoretical and experimental progress in the field of quantized phonon transport, with a focus on channels such as molecular systems. It highlights open questions and research opportunities and emphasizes the recent advancements in experimental capabilities.

APPLIED PHYSICS LETTERS (2022)

Add to Collection

Article Chemistry, Physical

Heat conduction in polymer chains: Effect of substrate on the thermal conductance

Mohammadhasan Dinpajooh et al.

Summary: This work investigates the effect of stretching on the heat conduction of molecular junctions using nonequilibrium molecular dynamics simulations. The thermal conductance of these junctions is found to depend on the nature of metal leads and the stretching behavior is similar to pure polymeric structures. These findings suggest that the thermal conductivity under stretching is an intrinsic property of the polymer chain and not significantly influenced by interfacial structures.

JOURNAL OF CHEMICAL PHYSICS (2022)

Add to Collection

Article Chemistry, Multidisciplinary

The Effect of Anchor Group on the Phonon Thermal Conductance of Single Molecule Junctions

Mohammed D. Noori et al.

Summary: This paper systematically investigates the impact of anchor groups on the phonon thermal conductance of OPE3 molecules and finds that the choice of anchor group significantly affects thermal conductance. The lowest and highest thermal conductances were observed in OPE3 with methyl sulphide and carbodithioate anchor groups, respectively. The thermal conductance of OPE3 with thiol anchor was higher than that with methyl sulphide but lower than OPE3 with pyridyl anchor group.

APPLIED SCIENCES-BASEL (2021)

Add to Collection

Article Chemistry, Physical

Quantum bath effects on nonequilibrium heat transport in model molecular junctions

Pablo Carpio-Martinez et al.

Summary: This study investigates the effects of sampling the initial conditions of thermal baths from quantum and classical distributions on steady-state heat currents in the nonequilibrium spin-boson model. It finds that the heat currents are typically larger with classical bath sampling than with quantum bath sampling, with different temperature dependencies in different parameter regimes. The research highlights the importance of quantum bath sampling in quantum-classical dynamics simulations of quantum heat transport.

JOURNAL OF CHEMICAL PHYSICS (2021)

Add to Collection

Review Nanoscience & Nanotechnology

Transforming heat transfer with thermal metamaterials and devices

Ying Li et al.

Summary: This review provides a unified perspective on heat transfer control, summarizing complementary paradigms towards the manipulation of physical parameters at different length scales. Thermal conduction and radiation are emphasized in the first two parts, while the third part discusses efforts to actively introduce heat sources or tune material parameters with multiphysical effects.

NATURE REVIEWS MATERIALS (2021)

Add to Collection

Article Chemistry, Physical

Unidirectional coherent energy transport via conjugated oligo(p-phenylene) chains

Tammy X. Leong et al.

Summary: A method of rapidly and unidirectionally funneling high-frequency vibrational quanta over large distances using oligo(p-phenylene) chains has been discovered. The transport of high-energy vibrational quanta with speeds reaching 8.6 km/s can be controlled by tuning the degree of conjugation via electronic doping of the chain, opening avenues for developing materials with controllable energy transport properties for heat management and initiating chemical reactions remotely.

JOURNAL OF CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Electric Fields Influence Intramolecular Vibrational Energy Relaxation and Line Widths

Anwesha Maitra et al.

Summary: Externally applied electric fields affect intramolecular vibrational energy relaxation (IVR) and vibrational line widths by changing anharmonic couplings and frequency detunings between modes. Experimental results show a decrease in vibrational line width in benzonitrile as a function of applied electric field, which can be attributed to the influence of electric field on frequency detuning and anharmonic couplings.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Add to Collection

Article Chemistry, Physical

Local Atomic Heat Currents and Classical Interference in Single-Molecule Heat Conduction

Renai Chen et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Add to Collection

Article Chemistry, Physical

Stochastic simulation of nonequilibrium heat conduction in extended molecular junctions

Inon Sharony et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics

Thuy-Quynh Duong et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Elastic and Inelastic Contributions to Thermal Transport between Chemical Groups and Thermal Rectification in Molecules

Korey M. Reid et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Add to Collection

Article Chemistry, Physical

Quantum and Phonon Interference-Enhanced Molecular-Scale Thermoelectricity

Hatef Sadeghi

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Add to Collection

Article Multidisciplinary Sciences

Thermal conductance of single-molecule junctions

Longji Cui et al.

NATURE (2019)

Add to Collection

Article Chemistry, Physical

Tuning Molecular Vibrational Energy Flow within an Aromatic Scaffold via Anharmonic Coupling

Andrew J. Schmitz et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Thermal Transport through Single-Molecule Junctions

Nico Mosso et al.

NANO LETTERS (2019)

Add to Collection

Article Chemistry, Physical

Ballistic and diffusive vibrational energy transport in molecules

Igor V. Rubtsov et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Physical

Phononic heat transport in molecular junctions: Quantum effects and vibrational mismatch

Roya Moghaddasi Fereidani et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Physical

Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids

Zhen Li et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Multidisciplinary

A Thermal Diode Based on Nanoscale Thermal Radiation

Anthony Fiorino et al.

ACS NANO (2018)

Add to Collection

Article Materials Science, Multidisciplinary

Transmission eigenchannels for coherent phonon transport

J. C. Kloeckner et al.

PHYSICAL REVIEW B (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Cooperative Molecular Behavior Enhances the Thermal Conductance of Binary Self-Assembled Monolayer Junctions

Shubhaditya Majumdar et al.

NANO LETTERS (2017)

Add to Collection

Article Chemistry, Physical

A Strategy to Suppress Phonon Transport in Molecular Junctions Using π-Stacked Systems

Qian Li et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Assessment of Self-Assembled Monolayers as High-Performance Thermal Interface Materials

Yanlei Wang et al.

ADVANCED MATERIALS INTERFACES (2017)

Add to Collection

Review Physics, Applied

Thermal diodes, regulators, and switches: Physical mechanisms and potential applications

Geoff Wehmeyer et al.

APPLIED PHYSICS REVIEWS (2017)

Add to Collection

Review Chemistry, Physical

Vibrational Heat Transport in Molecular Junctions

Dvira Segal et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)

Add to Collection

Article Materials Science, Multidisciplinary

Length dependence of the thermal conductance of alkane-based single-molecule junctions: An ab initio study

J. C. Kloeckner et al.

PHYSICAL REVIEW B (2016)

Add to Collection

Review Chemistry, Multidisciplinary

Ballistic Energy Transport in Oligomers

Natalia I. Rubtsova et al.

ACCOUNTS OF CHEMICAL RESEARCH (2015)

Add to Collection

Article Physics, Condensed Matter

Quantum ergodicity and energy flow in molecules

David M. Leitner

ADVANCES IN PHYSICS (2015)

Add to Collection

Article Chemistry, Physical

Mechanical Tuning of Thermal Transport in a Molecular Junction

Qian Li et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Add to Collection

Article Chemistry, Multidisciplinary

Vibrational Mismatch of Metal Leads Controls Thermal Conductance of Self-Assembled Monolayer Junctions

Shubhaditya Majumdar et al.

NANO LETTERS (2015)

Add to Collection

Article Physics, Applied

Radiative thermal rectification using superconducting materials

Elyes Nefzaoui et al.

APPLIED PHYSICS LETTERS (2014)

Add to Collection

Article Thermodynamics

A molecular dynamics study on heat conduction characteristics inside the alkanethiolate SAM and alkane liquid

Gota Kikugawa et al.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2014)

Add to Collection

Article Chemistry, Physical

Coupling of Organic and Inorganic Vibrational States and Their Thermal Transport in Nanocrystal Arrays

Wee-Liat Ong et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Add to Collection

Article Physics, Multidisciplinary

Length-Dependent Thermal Transport along Molecular Chains

T. Meier et al.

PHYSICAL REVIEW LETTERS (2014)

Add to Collection

Review Physics, Multidisciplinary

Nonequilibrium Green's function method for quantum thermal transport

Jian-Sheng Wang et al.

FRONTIERS OF PHYSICS (2014)

Add to Collection

Review Physics, Applied

Nanoscale thermal transport. II. 2003-2012

David G. Cahill et al.

APPLIED PHYSICS REVIEWS (2014)

Add to Collection

Article Physics, Applied

Thermal rectification of electrons in hybrid normal metal-superconductor nanojunctions

F. Giazotto et al.

APPLIED PHYSICS LETTERS (2013)

Add to Collection

Article Physics, Applied

Phase-change radiative thermal diode

Philippe Ben-Abdallah et al.

APPLIED PHYSICS LETTERS (2013)

Add to Collection

Article Chemistry, Physical

Unidirectional Vibrational Energy Flow in Nitrobenzene

Brandt C. Pein et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Add to Collection

Article Chemistry, Physical

Controlling Vibrational Energy Flow in Liquid Alkylbenzenes

Brandt C. Pein et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Add to Collection

Article Physics, Condensed Matter

Thermal transport across metal-insulator interface via electron-phonon interaction

Lifa Zhang et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2013)

Add to Collection

Article Chemistry, Physical

Nanoscale heat transfer - from computation to experiment

Tengfei Luo et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Add to Collection

Article Chemistry, Physical

Effects of chemical bonding on heat transport across interfaces

Mark D. Losego et al.

NATURE MATERIALS (2012)

Add to Collection

Review Thermodynamics

A review of thermal rectification observations and models in solid materials

N. A. Roberts et al.

INTERNATIONAL JOURNAL OF THERMAL SCIENCES (2011)

Add to Collection

Article Physics, Applied

Effect of chain conformation in the phonon transport across a Si-polyethylene single-molecule covalent junction

Kiran Sasikumar et al.

JOURNAL OF APPLIED PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Non-equilibrium spin-boson model: Counting statistics and the heat exchange fluctuation theorem

Lena Nicolin et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Thermodynamics

Non-equilibrium molecular dynamics study of thermal energy transport in Au-SAM-Au junctions

Tengfei Luo et al.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2010)

Add to Collection

Article Materials Science, Multidisciplinary

Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool

Alexander Stukowski

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2010)

Add to Collection

Review Chemistry, Physical

Energy Dissipation and Transport in Nanoscale Devices

Eric Pop

NANO RESEARCH (2010)

Add to Collection

Article Physics, Applied

Thermal rectification in asymmetric graphene ribbons

Nuo Yang et al.

APPLIED PHYSICS LETTERS (2009)

Add to Collection

Article Physics, Fluids & Plasmas

Nonlinear quantum heat transfer in hybrid structures: Sufficient conditions for thermal rectification

Lian-Ao Wu et al.

PHYSICAL REVIEW E (2009)

Add to Collection

Article Physics, Fluids & Plasmas

Absence of thermal rectification in asymmetric harmonic chains with self-consistent reservoirs

Dvira Segal

PHYSICAL REVIEW E (2009)

Add to Collection

Article Physics, Condensed Matter

Heat transport in low-dimensional systems

Abhishek Dhar

ADVANCES IN PHYSICS (2008)

Add to Collection

Article Physics, Applied

Thermal rectification at silicon-amorphous polyethylene interface

Ming Hu et al.

APPLIED PHYSICS LETTERS (2008)

Add to Collection

Article Physics, Applied

Carbon nanocone: A promising thermal rectifier

Nuo Yang et al.

APPLIED PHYSICS LETTERS (2008)

Add to Collection

Article Physics, Condensed Matter

Thermal rectifiers from deformed carbon nanohorns

Gang Wu et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2008)

Add to Collection

Article Multidisciplinary Sciences

Ultrafast flash thermal conductance of molecular chains

Zhaohui Wang et al.

SCIENCE (2007)

Add to Collection

Article Physics, Applied

Room temperature thermal conductance of alkanedithiol self-assembled monolayers

Robert Y. Wang et al.

APPLIED PHYSICS LETTERS (2006)

Add to Collection

Article Chemistry, Physical

On fitting a gold embedded atom method potential using the force matching method

G Grochola et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Physics, Multidisciplinary

Spin-boson thermal rectifier

D Segal et al.

PHYSICAL REVIEW LETTERS (2005)

Add to Collection

Article Chemistry, Physical

Intramolecular vibrational energy redistribution in bridged azulene-anthracene compounds:: Ballistic energy transport through molecular chains

D Schwarzer et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

Thermal conductance through molecular wires

D Segal et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Physics, Multidisciplinary

Controlling the energy flow in nonlinear lattices: A model for a thermal rectifier

M Terraneo et al.

PHYSICAL REVIEW LETTERS (2002)

Add to Collection

© Peeref 2019-2024. All rights reserved.