We use the pair-product approximation to the complex-time quantum mechanical propagator to obtain accurate quantum mechanical results for the symmetrized velocity autocorrelation function of a Lennard-Jones fluid at two points on the thermodynamic phase diagram. A variety of tests are performed to determine the accuracy of the method and understand its breakdown at longer times. We report quantitative results for the initial 0.3 ps of the dynamics, a time at which the correlation function has decayed to approximately one fifth of its initial value.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/1.2911925 | DOI Listing |
Sensors (Basel)
December 2024
Key Laboratory of Science and Technology on Micro-System, Shanghai Institute of Microsystem and Information Technology Chinese Academy of Sciences, Shanghai 200050, China.
Frequency-modulated continuous-wave (FMCW) radar is used to extract range and velocity information from the beat signal. However, the traditional joint range-velocity estimation algorithms often experience significant performances degradation under low signal-to-noise ratio (SNR) conditions. To address this issue, this paper proposes a novel approach utilizing the complementary ensemble empirical mode decomposition (CEEMD) combined with singular value decomposition (SVD) to reconstruct the beat signal prior to applying the FFT-Root-MUSIC algorithm for joint range and velocity estimation.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Department of Chemistry, Sikkim University, Gangtok 737102, India.
Crystallization and amorphization are important processes and different cooling rates cause these transitions. Obtaining pure metals from their molten state is a challenge unless these two are well understood. Here we study both these transitions in liquid Ti using molecular dynamics simulations wherein Ti is modeled with embedded atom potential.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, Trieste 34151, Italy.
The effects of alkali-metal ions (Li, Na, K, Rb, and Cs) on the vibrational dynamics of the DNA ion-hydration shell were studied through classical molecular dynamics simulations. As a result, the vibrational spectra of the DNA-water-salt systems were calculated within the framework of two approaches, using dipole-dipole and velocity-velocity autocorrelation functions. We dissect the effect of the individual compartments of the DNA double helix (minor groove, major groove, and phosphate groups) on the behavior of the systems.
View Article and Find Full Text PDFLife (Basel)
October 2024
Institute of Cytology, 194064 Saint Petersburg, Russia.
Phys Rev Lett
November 2024
Department of Applied Physics, University of Granada, Campus Fuentenueva S/N, 18071 Granada, Spain.
Single-detector 3D dynamic light scattering (3D DLS) emerges as a reliable technique to determine the drift velocity of out-of-equilibrium colloidal particles. In particular, our investigation reveals the appearance of oscillations of a well-defined frequency in the autocorrelation function of the scattered intensity when particles are immersed in a medium exposed to thermally induced convection. These oscillations arise as a consequence of the directed motion of particles due to the convection of the fluid.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!