Related papers: Neural-Network Assisted Study of Nitrogen Atom Dyn…
We have simulated structure and dynamics of water in the grooves of a DNA duplex using moleculear dynamics simulations. We find signatures of a dynamical transition in both translational and orientational dynamics of water molecules in both…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
We investigate the temperature dependence of thermodynamic (density, isobaric heat capacity), dynamical (self-diffusion coefficient, shear viscosity), and dielectric properties of several water models, the commonly employed TIP3P water…
We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5 to 10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble to model kinematic viscosity of 10…
At low temperatures (10 K), hydrogen atoms can diffuse quickly on grain ice mantles and frequently encounter hydrogen molecules, which cover a notable fraction of grain surface. The desorption energy of H atoms on H2 substrates is much less…
Aided by a neural network representation of the density functional theory (DFT) potential energy landscape of water in the RPBE approximation corrected for dispersion, we calculate several structural and thermodynamic properties of its…
In this work, the vibrational dynamics and spectroscopy of deuterated water molecules (D$_{2}$O) mimicking dense water layers at room temperature on the surfaces of two different C/N based materials with different N content and pore size,…
Aims. Interstellar dust grains, because of their catalytic properties, are crucial to the formation of H2, the most abundant molecule in the Universe. The formation of molecular hydrogen strongly depends on the ability of H atoms to stick…
We determine potentials of the mean force for interactions of amino acids with four common surfaces of ZnO in aqueous solutions. The method involves all-atom molecular dynamics simulations combined with the umbrella sampling technique. The…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
Nitrogen-bearing molecules display variable isotopic fractionation levels in different astronomical environments such as in the interstellar medium or in the Solar System. Models of interstellar chemistry are unable to induce nitrogen…
Context. The diffusion of volatile species on amorphous solid water ice affects the chemistry on dust grains in the interstellar medium as well as the trapping of gases enriching planetary atmospheres or present in cometary material. Aims.…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
Recent years have seen excellent progress in modeling the entrainment of T $\sim$ $10^4$K atomic gas in galactic winds. However, the entrainment of cool, dusty T $\sim$ 10-100K molecular gas, which is also observed outflowing at high…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
Context. Cosmic dust is ubiquitous in astrophysical environments, where it significantly influences the chemistry and the spectra. Dust grains are likely to grow through the accretion of atoms and molecules from the gas-phase onto them.…
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…
The growth of homogeneously nucleated droplets in water vapor at the fixed temperatures T=273, 283, 293, 303, 313, 323, 333, 343, 353, 363 and 373 K (the pressure $p=1$ atm.) is investigated on the basis of the coarse-grained molecular…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…