Non-equilibrium molecular dynamics calculation of heat conduction in liquid and through liquid-gas interface

Ikeshoji, Tamio; Hafskjold, Bjørn

doi:10.1080/00268979400100171

Cited by 365 publications

(259 citation statements)

References 7 publications

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“…[34][35][36][37][38] This methodology has been used to compute the interfacial conductance, or the inverse of this quantity -the interfacial resistivity-of alkane-water and alkane-vapor interfaces. 37,38 In addition to stationary methods, non stationary NEMD or transient NEMD has been employed to investigate biomolecules.…”

Section: Methodology Transient Non-equilibrium Molecular Dynamicsmentioning

confidence: 99%

Heat transfer in protein–water interfaces

Lervik

Bresme

Kjelstrup

et al. 2010

Phys. Chem. Chem. Phys.

100

135

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We investigate using transient non-equilibrum molecular dynamics simulation the temperature relaxation process of three structurally different proteins in water, namely; myoglobin, green fluorescence protein (GFP) and two conformations of the Ca 2+ -ATPase protein. By modeling the temperature relaxation process using the solution of the heat conduction equation we compute the thermal conductivity and thermal diffusivity of the proteins, as well as the thermal conductance of the protein-water interface. Our results indicate that the temperature relaxation of the protein can be described using a macroscopic approach. The protein-water interface has a thermal conductance of the order of 100-270 MW m −2 K −1 , characteristic of water-hydrophilic interfaces. The thermal conductivity of the proteins is of the order of 0.1-0.2 † Imperial College and NTNU ‡ Imperial College and CAS ¶ NTNU and CAS § UB and CAS 1 Anders Lervik et al.Heat transfer in protein-water interfaces W m −1 K −1 as compared with ≈ 0.6 W m −1 K −1 for water, suggesting that these proteins can develop temperature gradients within the biomolecular structures that are larger than those of aqueous solutions. We find that the thermal diffusivity of the transmembrane protein, Ca 2+ -ATPase is about three times larger than that of myoglobin or GFP. Our simulation shows that the Kapitza length of these structurally different proteins is of the order of 1 nm, showing that the protein-water interface should play a major role in defining the thermal relaxation of biomolecules.

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Section: Methodology Transient Non-equilibrium Molecular Dynamicsmentioning

confidence: 99%

Heat transfer in protein–water interfaces

Lervik

Bresme

Kjelstrup

et al. 2010

Phys. Chem. Chem. Phys.

100

135

View full text Add to dashboard Cite

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“…During thermal transport simulations, MD is first run for a designated time (e.g., 10 ps) under the NVT (constant number of atoms, volume, and temperature) condition using velocity rescaling to set up the desired system temperature T. MD is then continued with an NVE (constant number of atoms, volume, and energy) condition while at the same time a constant heat flux is introduced 23,[46][47][48][49][50] . Here regions with a designated width of about 30Å immediately beside the two fixed ends, as shown in dark grey near the left side and yellow/orange near the right side in Fig.…”

Section: B Direct Methods Molecular Dynamics Modelmentioning

confidence: 99%

Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations

et al. 2013

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Thermal boundary resistance dominates the overall resistance of nanosystems. This effect can be utilized to improve the figure of merit of thermoelectric materials. It is also a concern for thermal failures in microelectronic devices. The interfacial resistance sensitively depends on many interrelated structural details including material properties of the two layers, the system dimensions, the interfacial morphology, and the defect concentrations near the interface. The lack of an analytical understanding of these dependences has been a major hurdle for a science-based design of optimum systems on a nanoscale. Here we have combined an analytical model with extensive, highly-converged direct method molecular dynamics simulations to derive analytical relationships between interfacial thermal boundary resistance and structural features. We discover that thermal boundary resistance linearly decreases with total interfacial area that can be modified by interfacial roughening. This finding is further elucidated using wave packet analysis and local density of state calculations.

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“…al. could be adapted to a variety of geometries [44,45]. In the case of fluid flows, imposing more than 1D shear fields is not straightforward using the unphysical momentum transfer methods used by Müller-Plathe to calculate shear viscosity [46].…”

Section: Nonequilibrium Processing Challengesmentioning

confidence: 99%

Computationally connecting organic photovoltaic performance to atomistic arrangements and bulk morphology

Jones

Jankowski

2017

Molecular Simulation

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Rationally designing roll-to-roll printed organic photovoltaics requires a fundamental understanding of active layer morphologies optimized for charge separation and transport, and which ingredients can be used to self-assemble those morphologies. In this review article we discuss advances in three areas of computational modeling that provide insight into active layer morphology and the charge transport properties that result. We explain the computational bottlenecks prohibiting atomistically-detailed simulations of device-scale active layers and the coarse-graining and hardware acceleration strategies for overcoming them. We review coarse-grained simulations of organic photovoltaic active layers and show that high throughput simulations of experimentally-relevant length scales are now accessible. We describe a new Python package diffractometer that permits grazing-incidence X-ray scattering patterns of simulated active layers to be compared against experiments. We explain the accurate calculation of charge-carrier mobilities from coarse-grained active layer morphologies by using atomistic backmapping, quantum chemical calculations, and kinetic Monte Carlo simulations. We employ these simulations to show that ordering of poly(3-hexylthiophene-2,5-diyl) explains a factor of 1000 improvement in charge mobility. In concert, we present a suite of computational tools enabling large-scale electronic properties of organic photovoltaics to be studied and screened for by molecular simulations.

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Non-equilibrium molecular dynamics calculation of heat conduction in liquid and through liquid-gas interface

Cited by 365 publications

References 7 publications

Heat transfer in protein–water interfaces

Heat transfer in protein–water interfaces

Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations

Computationally connecting organic photovoltaic performance to atomistic arrangements and bulk morphology

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