The Lowe-Andersen thermostat is a momentum conserving and Galilean invariant analog of the Andersen thermostat. Like the Andersen thermostat it has the advantage of being local. We show that by using a minimal thermostat interaction radius in a molecular dynamics simulation, it perturbs the system dynamics to a far lesser extent than the Andersen method. This alleviates a well known drawback of the Andersen thermostat by allowing high thermostatting rates without the penalty of significantly suppressed diffusion in the system.
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http://dx.doi.org/10.1063/1.2198824 | DOI Listing |
J Mol Model
September 2024
Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Context: The decomposition process of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) crystal at high temperatures (2500 and 3390 K) and detonation pressure of 33.4 GPa coupled with temperatures were studied by ab initio molecular dynamics simulations. The results show that the initial decomposition mechanism of LLM-105 is the same under different conditions.
View Article and Find Full Text PDFJ Mol Model
April 2023
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People's Republic of China.
Context: The morphologies of hexanitrohexaazaisowurtzitane (CL-20) and 1,4-dinitroimidazole (1,4-DNI) co-crystal under vacuum or solvent at different temperatures were predicted. The CL-20/1,4-DNI co-crystal has six important growth crystal planes: (002), (011), (101), (11‒1), (110), (111). The areas of (002), (101), and (011) planes account for a relatively large proportion, which are important crystal planes that affect the crystal morphology.
View Article and Find Full Text PDFJ Chem Theory Comput
July 2022
Aix Marseille University, CNRS, ICR, Marseille, France.
The problem associated with the zero-point energy (ZPE) leak in classical trajectory calculations is well known. Since ZPE is a manifestation of the quantum uncertainty principle, there are no restrictions on energy during the classical propagation of nuclei. This phenomenon can lead to unphysical results, such as forming products without the ZPE in the internal vibrational degrees of freedom (DOFs).
View Article and Find Full Text PDFEur Phys J E Soft Matter
March 2022
, Hoorn, The Netherlands.
The Rayleigh-Lowe-Andersen thermostat is a momentum-conserving, Galilean-invariant analogue of the Andersen thermostat, like the original (Maxwellian) Lowe-Andersen thermostat. However, the Rayleigh-Lowe-Andersen thermostat remains local even if the fluid density becomes low. By using a minimized thermostat interaction radius we show with a molecular dynamics simulation that the Rayleigh-Lowe-Andersen thermostat affects the natural dynamics of a low-density Lennard-Jones fluid in a minimal fashion.
View Article and Find Full Text PDFJ Chem Phys
October 2021
Institute of Theoretical Physics, Technische Universität Berlin, Hardenbergstraße 36, 10623 Berlin, Germany.
Simulations of flow fields around microscopic objects typically require methods that both solve the Navier-Stokes equations and also include thermal fluctuations. One such method popular in the field of soft-matter physics is the particle-based simulation method of multi-particle collision dynamics (MPCD). However, in contrast to the typically incompressible real fluid, the fluid of the traditional MPCD methods obeys the ideal-gas equation of state.
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