Thermal transport across copper–water interfaces according to deep potential molecular dynamics
Literature Information
Zhiqiang Li, Xiaoyu Tan
Nanoscale thermal transport at solid–liquid interfaces plays an essential role in many engineering fields. This work performs deep potential molecular dynamics (DPMD) simulations to investigate thermal transport across copper–water interfaces. Unlike traditional classical molecular dynamics (CMD) simulations, we independently train a deep learning potential (DLP) based on density functional theory (DFT) calculations and demonstrated its high computational efficiency and accuracy. The trained DLP predicts radial distribution functions (RDFs), vibrational densities of states (VDOS), density curves, and thermal conductivity of water confined in the nanochannel at a DFT accuracy. The thermal conductivity decreases slightly with an increase in the channel height, while the influence of the cross-sectional area is negligible. Moreover, the predicted interfacial thermal conductance (ITC) across the copper–water interface by DPMD is 2.505 × 108 W m−2 K−1, the same order of magnitude as the CMD and experimental results but with a high computational accuracy. This work seeks to simulate the thermal transport properties of solid–liquid interfaces with DFT accuracy at large-system and long-time scales.
Recommended Journals

Russian Chemical Reviews

Journal of Physics and Chemistry of Solids

Proceedings of the National Academy of Sciences of the United States of America

Pure and Applied Chemistry

Journal of Heterocyclic Chemistry

Pharmacological Reviews

Journal of Organometallic Chemistry

Molecular Pharmacology

Planta Medica

Science Progress
Related Literature
Thermally reversible nanoparticle gels with tuneable porosity showing structural colour
P. Cloetens, T. O’Neill, C. P. Grey, E. Eiser
DOI: 10.1039/C7CP04835A
A new scaling for the rotational diffusion of molecular probes in polymer solutions
Jing Qing, Anpu Chen, Nanrong Zhao
DOI: 10.1039/C7CP07047K
UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation
Liuchuan Tong, Qing Chen, Andrew A. Wong, Rafael Gómez-Bombarelli, Alán Aspuru-Guzik, Roy G. Gordon, Michael J. Aziz
DOI: 10.1039/C7CP05881K
Stability and spectral properties of the dication Ne 2+2
H. Hogreve
DOI: 10.1039/C7CP07194A
On the combustion mechanisms of ZrH2 in double-base propellant
Yanjing Yang, Fengqi Zhao, Zhifeng Yuan, Ying Wang, Ting An, Xueli Chen, Chunlei Xuan, Jiankan Zhang
DOI: 10.1039/C7CP02593A
Estimation of electric field effects on the adsorption of molecular superoxide species on Au based on density functional theory
Saurin H. Rawal, William C. McKee, Ye Xu
DOI: 10.1039/C7CP06242G
Controlling the H to T′ structural phase transition via chalcogen substitution in MoTe2 monolayers
Joshua Young, Thomas L. Reinecke
DOI: 10.1039/C7CP05634F
Path-integral simulation of graphene monolayers under tensile stress
Carlos P. Herrero, Rafael Ramírez
DOI: 10.1039/C7CP06821B
Control of chemical chaos through medium viscosity in a batch ferroin-catalysed Belousov–Zhabotinsky reaction
Marcello A. Budroni, Ilaria Calabrese, Ylenia Miele, Mauro Rustici, Nadia Marchettini, Federico Rossi
DOI: 10.1039/C7CP06601E
A spectroscopic study on the satellite vibronic band in phosphorescent Pt-complexes with high colour purity
Mi Rang Son, Yang-Jin Cho, Ho-Jin Son, Sang Ook Kang
DOI: 10.1039/C7CP06069F
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




