Heat transport through a biological membrane-An asymmetric property? Technical issues of nonequilibrium molecular dynamics methods

2010 ◽  
Vol 111 (7-8) ◽  
pp. 1403-1418 ◽  
Author(s):  
Thomas J. Müller ◽  
Florian Müller-Plathe
Keyword(s):  
Molecular Dynamics ◽  
Heat Transport ◽  
Biological Membrane ◽  
Nonequilibrium Molecular Dynamics ◽  
Molecular Dynamics Methods ◽  
Technical Issues

Heat controlling in the mass-graded harmonic lattices with double-well on-site potential

2018 ◽  
Vol 32 (20) ◽  
pp. 1850217
Author(s):  
Peng Kong ◽  
Zhengzheng Wei ◽  
Tao Hu ◽  
Yi Tang
Keyword(s):  
Molecular Dynamics ◽  
Heat Flux ◽  
Power Spectrum ◽  
Molecular Dynamics Simulations ◽  
Heat Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Rectification ◽  
Average Temperature ◽  
New Type ◽  
Dynamics Simulations

Using nonequilibrium molecular dynamics simulations, we investigate thermal rectification in mass-graded lattices with a new type on-site potential which has a physical picture of the double-well. By adjusting the ratio of harmonic on-site potential and anharmonic on-site potential, we could obtain the optimal heat transport and the best thermal rectification. In addition, we observe the reversal thermal rectification by changing the ratio of on-site potential and analyzes the mechanism of thermal rectification through the power spectrum. At last, we also study the heat flux and thermal rectification in a different case of average temperature and mass gradient.

Evaluations of Molecular Dynamics Methods for Thermodiffusion in Binary Mixtures

2017 ◽  
Vol 9 (3) ◽  
Author(s):  
Seyedeh H. Mozaffari ◽  
Seshasai Srinivasan ◽  
M. Ziad Saghir
Keyword(s):  
Molecular Dynamics ◽  
Binary Mixtures ◽  
Computational Models ◽  
Liquid Mixture ◽  
Nonequilibrium Molecular Dynamics ◽  
Oil Reservoir ◽  
Heat Transfer Mechanism ◽  
Computationally Efficient ◽  
Molecular Dynamics Methods ◽  
Mass And Heat Transfer

The objective of this paper is to investigate the behavior of two well-known boundary-driven molecular dynamics (MD) approaches, namely, reverse nonequilibrium molecular dynamics (RNEMD) and heat exchange algorithm (HEX), as well as introducing a modified HEX model (MHEX) that is more accurate and computationally efficient to simulate the mass and heat transfer mechanism. For this investigation, the following binary mixtures were considered: one equimolar mixture of argon (Ar) and krypton (Kr), one nonequimolar liquid mixture of hexane (nC6) and decane (nC10), and three nonequimolar mixtures of pentane (nC5) and decane. In estimating the Thermodiffusion factor in these mixtures using the three methods, it was found that consistent with the findings in the literature, RNEMD predictions have the largest error with respect to the experimental data. Whereas, the MHEX method proposed in this work is the most accurate, marginally outperforming the HEX method. Most importantly, the computational efficiency of MHEX method is the highest, about 7% faster than the HEX method. This makes it more suitable for integration with multiscale computational models to simulate thermodiffusion in a large system such as an oil reservoir.

Thermal Rectification Characteristics of Graphene Nanoribbons of Asymmetric Geometries

MRS Advances ◽  
2016 ◽  
Vol 2 (1) ◽  
pp. 15-20
Author(s):  
T. Iwata ◽  
K. Shintani
Keyword(s):  
Molecular Dynamics ◽  
Heat Transport ◽  
Density Of States ◽  
Graphene Nanoribbons ◽  
Longitudinal Direction ◽  
Nonequilibrium Molecular Dynamics ◽  
Phonon Density ◽  
Rectification Ratio ◽  
Phonon Density Of States ◽  
Thermal Rectification

ABSTRACTThe rectification of heat in graphene nanoribbons (GNRs) of asymmetric geometries is investigated by means of nonequilibrium molecular dynamics (NEMD). Two kinds of geometries of GNRs are addressed; a trapezoidal or T-shaped step is inserted halfway through a GNR in its longitudinal direction. The thermal conductivities (TCs) of the GNRs in the two longitudinal directions, forward and backward, are calculated making their width and temperature change. It is revealed that the thermal rectification ratio (TRR) of T-shaped GNRs are larger than those of trapezoidal GNRs and that the characteristics of heat transport in such asymmetric GNRs can be understood by considering the local phonon density of states (DOSs).

scholarly journals Heat transport through a solid–solid junction: the interface as an autonomous thermodynamic system

2016 ◽  
Vol 18 (20) ◽  
pp. 13741-13745 ◽  
Author(s):  
Riccardo Rurali ◽  
Luciano Colombo ◽  
Xavier Cartoixà ◽  
Øivind Wilhelmsen ◽  
Thuat T. Trinh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Heat Transport ◽  
Thermodynamic System ◽  
Computational Experiments ◽  
Nonequilibrium Molecular Dynamics ◽  
Solid Materials ◽  
System P ◽  
Dynamics Simulations

We perform computational experiments using nonequilibrium molecular dynamics simulations, showing that the interface between two solid materials can be described as an autonomous thermodynamic system.

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