Related papers: Analytical theory for proton correlations in commo…
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…
Despite its importance in atmospheric science, much remains unknown about the microscopic mechanism of heterogeneous ice nucleation. In this work, we perform hybrid Monte Carlo simulations of the heterogeneous nucleation of ice on a range…
Measurements of the polarization of the final proton in elastic e-p scattering drastically changed our knowledge about the electromagnetic form factors of the proton. Here we present our results of the calculation of the polarization of the…
Traditionally, it has been assumed that the stopping of a swift ion travelling through matter can be understood in terms of two essentially independent components, i.e. electronic vs. nuclear. Performing extensive Ehrenfest MD simulations…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation process from scratch is of great value but still…
Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, disentangling the transient structural motifs of proton…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
Nucleon-nucleon ($NN$) interactions based on chiral effective theories are commonly used in ab initio calculations of light nuclei. Here we present a study based on three different NN interactions (up to next-to-next-to-leading order) for…
In an idealized way, some turbulent flows can be pictured by assemblies of many vortices characterized by a set of particle distribution functions. Ultrasound provide an useful, nonintrusive, tool to study the spatial structure of vorticity…
The momentum distribution of the protons in ice Ih, ice VI, high density amorphous ice and water in carbon nanotubes at low temperatures has been measured using deep inelastic neutron scattering. We find that the momentum distribution for…
The differential cross sections and analyzing powers from the elastic scattering of 25 and 40 MeV protons from many nuclei have been studied. Analyses have been made using a fully microscopic model of proton-nucleus scattering seeking to…
We present a partial free energy profile for the homogeneous nucleation of ice using an all-atom model of water at low supercooling, at which ice growth dynamics are reasonably accessible to simulation. We demonstrate that the free energy…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
We investigate water and deuterated water chemistry in turbulent protoplanetary disks. Chemical rate equations are solved with the diffusion term, mimicking turbulent mixing in vertical direction. Water near the midplane is transported to…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…
Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, from 8 mol% to 89 mol% alcohol content, as well as that of…
We investigate superfluid phase transitions of asymmetric nuclear matter at finite temperature ($T$) and density ($\rho$) with a low proton fraction ($Y_{\rm p} \le 0.2$) which is relevant to the inner crust and outer core of neutron stars.…
A QCD analysis of jet production in deep-inelastic scattering is presented. The studies are based on recent measurements of jet cross sections in the H1 experiment at HERA which are directly sensitive to the gluon density in the proton. The…
The differential cross section for elastic electron proton scattering has been calculated taking into account the two photon exchange within the phenomenological description of the electromagnetic electron proton interactions. The…