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The formation of $\mbox{O}_2$ by radiative association and by inverse predissociation of ground state oxygen atoms is studied using quantum-mechanical methods. Cross sections, emission spectra, and rate coefficients are presented and…
The interaction of water with $\alpha$-alumina (i.e. $\alpha$-Al$_{2}$O$_{3}$ surfaces is important in a variety of applications and a useful model for the interaction of water with environmentally abundant aluminosilicate phases. Despite…
Aims. In this work we rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition…
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…
We study ultracold long-range collisions of heteronuclear alkali-metal dimers with a reservoir gas of alkali-metal Rydberg atoms in a two-photon laser excitation scheme. In a low density regime where molecules remain outside the Rydberg…
The tapped ions can be cooled close to their motional ground state, which is imperative in implementing quantum computation and quantum simulation. Here we demonstrate the capability of light-mediated chiral couplings between ions, which…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…
Over decades of solar wind observations, heavy ions have been observed to have a higher temperature and flow faster than protons in the solar corona and heliosphere. Remote observations have largely been limited to the low corona ($<…
Ionic-liquid based acidic aqueous biphasic solutions (AcABS) recently offered a breakthrough in the field of metal recycling. Indeed, the mixture of tributyltetradecylphosphonium chloride (P$_{44414}$Cl) and acid with water content larger…
Molecular dynamics simulations are obtained and analyzed to study pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol, in particular by evaluating the potential-of-mean-force between counter ions. The present…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
The dissipative nature of heat transfer relaxes thermal flows to an equilibrium state that is devoid of temperature gradients. The distance to reach an equilibrium temperature -- the thermal entrance length -- is a consequence of diffusion…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We calculate the pi-/pi+ ratio for Pb+Pb at CERN/SPS energies and for Au+Au at BNL/AGS energies using a (3+1) dimensional hydrodynamical model. Without consideration of Coulomb effect an enhancement of this ratio at low mt is found…
We have studied the annealing effect in transport properties of High temperature Josephson Junctions (HTc JJ) made by ion irradiation. Low temperature annealing (80 degrees Celsius) increases the JJ transition temperature (TJ) and the Ic.Rn…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
In our work we are focused on study of powder formation in C2H2/Ar plasmas. In this scope we used a combination of FTIR and mass spectroscopy, which are the mostly used experimental techniques for plasma powder formation diagnostics. To…
Pressure-volume-temperature data, along with dielectric relaxation measurements, are reported for a series of polychlorinated biphenyls (PCB), differing in the number of chlorine atoms on their phenyl rings. Analysis of the results reveals…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…