相关论文: Nuclear Quantum Effects on Proton Diffusivity in P…

In this study we investigate the nuclear quantum effects (NQEs) on the acidity constant (pKA) of liquid water isotopologues at the ambient condition by path integral molecular dynamics (PIMD) simulations. We compared simulations using a…

This study investigates transverse-momentum (pT) distributions of pi-, pi+, K-, K+, p, pbar, K0s, and Lambda in several centrality classes of Pb-Pb collisions at sqrt(sNN) = 2.76 TeV. The measured spectra are analyzed with the Tsallis…

The presence of static off-diagonal disorder promotes coherent exciton transport while diffusive motion can be recovered in the presence of fluctuations in the diagonal and off-diagonal elements of the Hamiltonian. Here we study the…

Aims. We probe the effect of turbulent diffusion on the chemistry at the interface between a cold neutral medium (CNM) cloudlet and the warm neutral medium (WNM). Methods. We perform moving grid, multifluid, 1D, hydrodynamical simulations…

Quantum diffusion is studied via dissipative Madelung hydrodynamics. Initially the wave packet spreads ballistically, than passes for an instant through normal diffusion and later tends asymptotically to a sub-diffusive law. It is shown…

The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…

A summary of recent researches on nuclear dynamics with realistic microscopic quantum approaches is presented. The Balian-V\'en\'eroni variational principle is used to derive the time-dependent Hartree-Fock (TDHF) equation describing the…

Nuclear spin ensembles in diamond are promising candidates for quantum sensing applications, including rotation sensing. Here we perform a characterization of the optically detected nuclear-spin transitions associated with the 14N nuclear…

We have implemented the Tsallis q-statistics in the Weibull model of particle production known as the q-Weibull distribution to describe the transverse-momentum (pT ) distribution of the charged hadrons at mid-rapidity measured at RHIC and…

This work concerns the theoretical description of the quantum dynamics of molecular junctions with thermal fluctuations and probability losses To this end, we propose a theory for describing non-Hermitian quantum systems embedded in…

In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…

Tracer diffusion experiments and metadynamics (MtD) simulations were used to study the diffusion of Ba cations in the cubic phase of the perovskite oxide BaTiO$_3$. $^{130}$BaTiO$_3$ thin films were used as diffusion sources to introduce…

Transverse momentum spectra of proton, deuteron and triton in gold-gold (Au-Au) collisions at 54.4 GeV are analyzed in different centrality bins by the blast wave model with Tsallis statistics. The model results are approximately in…

In this work, a path integral Car-Parrinello molecular dynamics simulation of liquid water is performed. It is found that the inclusion of nuclear quantum effects systematically improves the agreement of first principles simulations of…

Using path-integral Monte Carol simulations and an ab initio effective Hamiltonian, we study the effects of quantum fluctuations on structural phase transitions in the cubic perovskite compounds SrTiO3 and BaTiO3. We find quantum…

The nitrogen-vacancy (NV) centre in diamond has emerged as a candidate to non-invasively hyperpolarise nuclear spins in molecular systems to improve the sensitivity of nuclear magnetic resonance (NMR) experiments. Several promising proof of…

Ferroelectric perovskite oxides possess a large electrocaloric (EC) effect, but usually at high temperatures near the ferroelectric/paraelectric phase transition temperature, which limits their potential application as next-generation…

The Ludwig-Soret effect, the migration of a species due to a temperature gradient, has been extensively studied without a complete picture of its cause emerging. Here we investigate the dynamics of DNA and spherical particles sub jected to…

Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…

Background: In recent years, substantial efforts have been made for the study of multinucleon transfer reactions at energies around the Coulomb barrier both experimentally and theoretically, aiming at the production of unknown neutron-rich…