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.

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.

scholarly journals Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Entropy ◽  
2021 ◽  
Vol 23 (2) ◽  
pp. 146
Author(s):  
Alessandro Coretti ◽  
Lamberto Rondoni ◽  
Sara Bonella
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
External Magnetic Field ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Dissipative Systems ◽  
Common Belief ◽  
Fluctuation Relations ◽  
Dynamics Simulations ◽  
Constant External Magnetic Field

We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for systems in parallel external magnetic and electric fields, we observe that the standard proof of these important nonequilibrium properties can be fully reinstated in the presence of net dissipation. This generalizes recent results for the FRs in orthogonal fields—an interesting but less commonly investigated geometry—and enables direct comparison with existing literature. We also present for the first time a numerical demonstration of the validity of the transient FRs with nonzero magnetic field via nonequilibrium molecular dynamics simulations of a realistic model of liquid NaCl.

Unraveling cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations

2021 ◽  
Author(s):  
Jordi Soler ◽  
Pedro Paiva ◽  
Maria Joao Joao Ramos ◽  
Pedro Alexandrino Fernandes ◽  
Marie Brut
Keyword(s):  
Molecular Dynamics ◽  
Dna Binding ◽  
Molecular Dynamics Simulations ◽  
Cyclic Gmp ◽  
Catalytic Mechanism ◽  
System P ◽  
Dynamics Simulations ◽  
Cyclic Dinucleotide

Cyclic GMP-AMP Synthase (cGAS) is activated upon DNA binding and catalyzes the synthesis of 2’,3’-cGAMP from GTP and ATP. This cyclic dinucleotide is a messenger that triggers the autoimmune system...

Wall embedded electrodes to modify electroosmotic flow in silica nanoslits

2016 ◽  
Vol 18 (2) ◽  
pp. 1202-1211 ◽  
Author(s):  
Harvey A. Zambrano ◽  
Nicolás Vásquez ◽  
Enrique Wagemann
Keyword(s):  
Molecular Dynamics ◽  
Flow Control ◽  
Molecular Dynamics Simulations ◽  
Electroosmotic Flow ◽  
Bottom Wall ◽  
Nonequilibrium Molecular Dynamics ◽  
Dynamics Simulations

Nonequilibrium molecular dynamics simulations over 160 ns are conducted to study electroosmotic flow control in a nanoslit channel featuring counter-charged electrodes embedded in the bottom wall.

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