Related papers: Nuclear quantum effects in water
Numerical simulation of high-speed turbulent water jets in air and its validation with experimental data has not been reported in the literature. It is therefore aimed to simulate the physics of these high-speed water jets and compare the…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
The nuclear force acting between protons and neutrons is studied in the Monte Carlo simulations of the fundamental theory of the strong interaction, the quantum chromodynamics defined on the hypercubic space-time lattice. After a brief…
We present a direct numerical simulation method for investigating the dynamics of dispersed particles in a compressible solvent fluid. The validity of the simulation is examined by calculating the velocity relaxation of an impulsively…
The hydrodynamic representation of quantum mechanics describes virtual flow as if a quantum system were fluid in motion. This formulation illustrates pointlike vortices when the phase of a wavefunction becomes nonintegrable at nodal points.…
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…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
Understanding turbulence is the key to our comprehension of many natural and technological flow processes. At the heart of this phenomenon lies its intricate multi-scale nature, describing the coupling between different-sized eddies in…
We report an extensive theoretical study of the protonated water dimer (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. This system represents the simplest model for…
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…
Thermal neutron total scattering experiments of light and heavy water were reproduced using the CSNS in-house Monte Carlo thermal neutron transport code, Prompt, with a focus on the instrumental detector response and the accurate derivation…
Atmospheric turbulence is one of the lead disturbance factors for free-space quantum communication. The quantum states of light in such channels are affected by fluctuating losses characterized by the probability distribution of…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
A possibility for molecular-nuclear transitions to occur was recently predicted for some few-atomic systems. Among others, the molecule of ordinary water was shown to be a candidate for this effect due to a presence of (1-, 4.522 MeV)…
Quantum computing leverages the quantum resources of superposition and entanglement to efficiently solve computational problems considered intractable for classical computers. Examples include calculating molecular and nuclear structure,…
This study presents the first direct and quantitative measurements of the nuclear momentum distribution anisotropy and the quantum kinetic energy tensor in stable and metastable (supercooled) water near its triple point using Deep Inelastic…
The applications and impact of high fidelity simulation of fluid flows are far-reaching. They include settling some long-standing and fundamental questions in turbulence. However, the computational resources required for such efforts are…
The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex…