The DOI matches its Crossref record.
A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity
Abstract
A nonequilibrium molecular dynamics method for calculating the thermal conductivity is presented. It reverses the usual cause and effect picture. The “effect,” the heat flux, is imposed on the system and the “cause,” the temperature gradient is obtained from the simulation. Besides being very simple to implement, the scheme offers several advantages such as compatibility with periodic boundary conditions, conservation of total energy and total linear momentum, and the sampling of a rapidly converging quantity (temperature gradient) rather than a slowly converging one (heat flux). The scheme is tested on the Lennard-Jones fluid.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P. A., Vej-Hansen, U. G., et al. (2020) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/ab4007 · Cited by 1,920
Shen, X., Wang, Z., Wu, Y., Liu, X., He, Y.-B., & Kim, J.-K. (2016) · Nano Letters · doi:10.1021/acs.nanolett.6b00722 · Cited by 382
Phonon Transport in Molecular Dynamics Simulations: Formulation and Thermal Conductivity Prediction
McGaughey, A. J. H., & Kaviany, M. (2006) · Advances in Heat Transfer · doi:10.1016/s0065-2717(06)39002-8 · Cited by 273
Metadata
- Authors
- Müller-Plathe, F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-04-08
- Volume
- 106
- Issue
- 14
- Pages
- 6082-6085
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2151693956
- Cited by
- 1,612
- References
- 0
- FWCI
- 2.61
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity. https://app.cochat.ai/papers/10.1063/1.473271
- The paper
- Müller-Plathe, F. (1997). A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity. The Journal of Chemical Physics. https://doi.org/10.1063/1.473271
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
