The laws of thermodynamics provide a clear concept of the temperature for an equilibrium system in the continuum limit. Meanwhile, the equipartition theorem allows one to make a connection between the ensemble average of the kinetic energy and the uniform temperature. When a system or its environment is far from equilibrium, however, such an association does not necessarily apply. In small systems, the regression hypothesis may not even apply. Herein, it is shown that in small nonequilibrium systems, the regression hypothesis still holds, though with a generalized definition of the temperature. The latter must now be defined for each such manifestation.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.2743032 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Spontaneous heat current and ultra-high thermal rectification in asymmetric graphene: a molecular dynamics simulation.
Nanotechnology
January 2025
Department of Electrical and Computer Engineering, Nazarbayev University, Nazarbayev University, Astana, Kazakhstan, Astana, 010000, KAZAKHSTAN.
Non-equilibrium molecular dynamics (NEMD) simulations reveal the existence of a spontaneous heat current (SHC) in the absence of a temperature gradient and demonstrate ultra-high thermal rectification in asymmetric trapezoid-shaped graphene. These unique properties have potential applications in power generation and thermal circuits, functioning as thermal diodes. Our findings also show the presence of negative and zero thermal conductivity in this system.
View Article and Find Full Text PDFThermal Transport through CTAB- and MTAB-Functionalized Gold Interfaces Using Molecular Dynamics Simulations.
J Chem Inf Model
January 2025
251 Nieuwland Science Hall, Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.
Thermal transport coefficients, notably the interfacial thermal conductance, were determined in planar and spherical gold interfaces functionalized with CTAB (cetyltrimethylammonium bromide) or MTAB (16-mercapto-hexadecyl-trimethylammonium bromide) using reverse nonequilibrium molecular dynamics (RNEMD) methods. The systems of interest included (111), (110), and (100) planar facets as well as nanospheres ( = 10 Å). The effect of metal polarizability was investigated through the implementation of the density-readjusted embedded atom model (DR-EAM), a polarizable metal potential.
View Article and Find Full Text PDFViedma deracemization mechanisms in self-assembly processes.
Phys Chem Chem Phys
January 2025
Laboratoire Softmat, UMR au CNRS no 5623, Université Paul Sabatier, F-31062 Toulouse, France.
Simulations on an ODE-based model shows that there are many common points between Viedma deracemization and chiral self-assemblies of achiral building blocks towards chiral nanoparticles. Both systems occur in a closed system with energy exchange but no matter exchange with the surroundings and show parallel reversible growth mechanisms which coexist with an irreversible cluster breaking (grinding). The various mechanisms of growth give rise to the formation of polymerization/depolymerization cycles while the consecutive transformation of achiral monomer into chiral cluster results into an indirect enantioselective autocatalysis.
View Article and Find Full Text PDFCryptochrome magnetoreception: Time course of photoactivation from non-equilibrium coarse-grained molecular dynamics.
Comput Struct Biotechnol J
December 2024
Department of Physics, University of Exeter, Stocker Rd., Exeter EX4 4QL, UK.
Magnetoreception, the ability to sense magnetic fields, is widespread in animals but remains poorly understood. The leading model links this ability in migratory birds to the photo-activation of the protein cryptochrome. Magnetic information is thought to induce structural changes in cryptochrome via a transient radical pair intermediate.
View Article and Find Full Text PDFTime-domain signatures of distinct correlated insulators in a moiré superlattice.
Nat Commun
January 2025
Department of Chemistry, Columbia University, New York, NY, USA.
Among expanding discoveries of quantum phases in moiré superlattices, correlated insulators stand out as both the most stable and most commonly observed. Despite the central importance of these states in moiré physics, little is known about their underlying nature. Here, we use pump-probe spectroscopy to show distinct time-domain signatures of correlated insulators at fillings of one (ν = -1) and two (ν = -2) holes per moiré unit cell in the angle-aligned WSe/WS system.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!