Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Haoran Cui; Iyyappa Rajan Panneerselvam; Pranay Chakraborty; Qiong Nian; Yiliang Liao; Yan Wang

doi:10.1016/j.carbon.2024.119910

Paper details

Research paper

Computational AimdComputational MLIPComputational MDTheoretical

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Haoran Cui, Iyyappa Rajan Panneerselvam, Pranay Chakraborty, Qiong Nian et al.

arXiv·2024·10.1016/j.carbon.2024.119910·arXiv:2408.16998

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

No measurements recorded

Simulated Supercell DftCStudied Material

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

No measurements recorded

SimulatedCStudied MaterialH₂OStudied Material

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

No measurements recorded

Simulated Supercell DftCStudied Material

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

No measurements recorded

SimulatedCStudied MaterialH₂OStudied Material

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

No measurements recorded

SimulatedCStudied MaterialH₂OStudied Material

Materials

Graphene

Studied Material

Also known as

single-layer graphenepristine graphene

Variables

oxidation_state= pristine or oxidized variants studied

studied material

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation | Matter42 Literature

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Samples

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

Materials

Why these are connected

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Samples

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

Materials

Why these are connected

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Samples

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

Materials

Why these are connected

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Samples

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

Materials

Why these are connected

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Samples

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

Materials

Why these are connected

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Samples

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

Materials

Why these are connected

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Samples

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

Materials

Why these are connected

Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

Samples

Pristine single-layer graphene system used in AIMD data generation for ML potential training.

Graphene-water interfacial system used in AIMD data generation and transient MD simulations.

Oxidized graphene (GO) supercell with approximately 25% O/C ratio used in AIMD training data.

GO-water interfacial system used in AIMD training data and transient MD simulations, including different oxidation configurations.

Oxidized carbon nanotube-water interfacial system with 5% O/C ratio and diameter 0.55 nm used in AIMD training data.

Materials

Why these are connected

Simulations

Simulations

Simulations

Simulations