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Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy.
J Chem Theory Comput
January 2025
Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria.
This work introduces a dedicated thermostatization strategy for molecular dynamics simulations of gaseous systems. The proposed thermostat is based on the stochastic canonical velocity rescaling approach by Bussi and co-workers and is capable of ensuring an equal distribution of the kinetic energy among the translational, rotational, and vibrational degrees of freedom. The outlined framework ensures the correct treatment of the kinetic energy in gaseous systems, which is typically not the case in standard approaches due to the limited number of collisions between particles associated with a large free mean path.
View Article and Find Full Text PDFLocal Temperature Measurement in Molecular Dynamics Simulations with Rigid Constraints.
J Chem Theory Comput
December 2024
Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, St. Lucia, QLD 4072, Australia.
Constraining molecules in simulations (such as with constant bond lengths and/or angles) reduces their degrees of freedom (DoF), which in turn affects temperature calculations in those simulations. When local temperatures are measured, e.g.
View Article and Find Full Text PDFFourier-space Monte Carlo simulations of two-dimensional nematic liquid crystals.
J Chem Phys
November 2024
Department of Physics, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, People's Republic of China.
Article Synopsis
- Thermal fluctuations in mesoscopic systems, particularly nematic liquid crystals (LCs), significantly affect properties like light scattering and the movement of defects and particles.
- The new Fourier-space Monte Carlo (FSMC) method enhances modeling of these thermal fluctuations by sampling director field distortions in Fourier space, improving on traditional methods that perturb the director locally.
- The effectiveness of the FSMC method is demonstrated through studies of defect dynamics in two-dimensional LCs and verification with three-dimensional simulations, offering a powerful tool for understanding thermal behavior in liquid crystals and related materials.
Multitemperature atomic ensemble: Nonequilibrium evolution after ultrafast electronic excitation.
Phys Rev E
August 2024
P. N. Lebedev Physical Institute of the Russian Academy of Sciences, Leninskij Prospekt, 53, 119991 Moscow, Russia.
Ultrafast laser radiation or beams of fast charged particles primarily excite the electronic system of a solid driving the target transiently out of thermal equilibrium. Apart from the nonequilibrium between the electrons and atoms, each subsystem may be far from equilibrium. From first principles, we derive the definition of various atomic temperatures applicable to electronically excited ensembles.
View Article and Find Full Text PDFInertial range of magnetorotational turbulence.
Sci Adv
August 2024
Frontier Research Institute for Interdisciplinary Sciences, Tohoku University, 6-3 Aoba, Aramaki, Sendai 980-8578, Japan.
Accretion disks around compact stars are formed due to turbulence driven by magnetorotational instability. Despite over 30 years of numerous computational studies on magnetorotational turbulence, the properties of fluctuations in the inertial range-where cross-scale energy transfer dominates over energy injection-have remained elusive, primarily due to insufficient numerical resolution. Here, we report the highest-resolution simulation of magnetorotational turbulence ever conducted.
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