We present or recall several equilibrium methods that allow one to compute isentropic processes, either during the compression or the release of the material. These methods are applied to compute the isentropic release of a shocked monoatomic liquid at high pressure and temperature. Moreover, equilibrium results of isentropic release are compared to the direct nonequilibrium simulation of the same process. We show that due to the viscosity of the liquid but also to nonequilibrium effects, the release of the system is not strictly isentropic.
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http://dx.doi.org/10.1103/PhysRevE.80.021135 | DOI Listing |
Heliyon
February 2024
School of Molecular Sciences, Arizona State University, Tempe, AZ 85287-1604, USA.
Supramolecular chemistry explores non-covalent interactions between molecules, and it has facilitated the design of functional materials and understanding of molecular self-assembly processes. We investigate a captivating class of supramolecular structures, the guanidinium and hydrogen carbonate rosette layers. These rosette layers are composed of guanidinium cations and carbonate anions, exhibiting intricate hydrogen-bonding networks that lead to their unique structural properties.
View Article and Find Full Text PDFPLoS One
November 2024
China Industrial Control Systems Cyber Emergency Response Team, Beijing, China.
To enhance the aerodynamic performance of centrifugal impellers, this study presents an advanced optimization design methodology. This methodology addresses the challenges associated with numerous design variables, inflexible configurations, and low optimization efficiency. We propose two distinct spline function parameterization techniques: a global mapping model for Bezier surfaces and a local mapping model for Free-Form Deformation (FFD) control bodies.
View Article and Find Full Text PDFJ Chem Phys
October 2024
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan.
We have developed a computer code for the thermodynamic hierarchical equations of motion derived from a spin subsystem coupled to multiple Drude baths at different temperatures, which are connected to or disconnected from the subsystem as a function of time. The code can simulate the reduced dynamics of the subsystem under isothermal, isentropic, thermostatic, and entropic conditions. The extensive and intensive thermodynamic variables are calculated as physical observables, and Gibbs and Helmholtz energies are evaluated as intensive and extensive work.
View Article and Find Full Text PDFMolecules
September 2024
Department of Analytical Chemistry and Environmental Engineering, Faculty of Chemical Engineering and Biotechnologies, National University of Science and Technology POLITEHNICA Bucharest, 1-7 Polizu Str., 011061 Bucharest, Romania.
In the present investigations, the density, refractive index and speed of sound for pure organic solvents and binary liquid mixtures of 3,4,4'-Trichlorodiphenylurea between (293.15 and 323.15) K temperatures have been measured up to the solubility limit.
View Article and Find Full Text PDFJ Chem Phys
September 2024
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan.
We developed a computer code for the thermodynamic quantum Fokker-Planck equations (T-QFPE), derived from a thermodynamic system-bath model. This model consists of an anharmonic subsystem coupled to multiple Ohmic baths at different temperatures, which are connected to or disconnected from the subsystem as a function of time. The code numerically integrates the T-QFPE and their classical expression to simulate isothermal, isentropic, thermostatic, and entropic processes in both quantum and classical cases.
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