Related papers: Representability problems for coarse-grained water…
Numerical hydrodynamics simulations of gases dominated by ideal, nondegenerate matter pressure and thermal radiation pressure in equilibrium entail finding the temperature as part of the evolution. Since the temperature is not typically a…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
Light and heavy water show similar anomalies in thermodynamic and dynamic properties, with a consistent trend of anomalies occurring at higher temperature in heavy water. Viscosity also increases faster upon cooling in heavy water, causing…
A versatile and transferable coarse-grained (CG) model was developed to investigate the self-assembly of two ubiquitous methacrylate-based copolymers: poly(ethylene oxide-b-methylmethacrylate) (PEO-b-PMMA) and poly(ethylene…
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and molecular dynamics (MD)…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
The melting point of ice Ih, as well as the temperature of maximum density (TMD) in the liquid phase, has been computed using the path integral Monte Carlo method. Two new models are introduced; TIP4PQ_D2O and TIP4PQ_T2O which are…
Compared to top-down coarse-grained (CG) models, bottom-up approaches are capable of offering higher structural fidelity. This fidelity results from the tight link to a higher-resolution reference, making the CG model chemically specific.…
We investigate a one-dimensional model that shows several properties of water. The model combines the long-range attraction of the van der Waals model with the nearest-neighbor interaction potential by Ben-Naim, which is a step potential…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
We present the rest-frame 200--320 \mm\ spectrum of the z=3.91 quasar \apm, obtained with Z-Spec at the Caltech Submillimeter Observatory. In addition to the \jeight\ to \jthirteen\ CO rotational transitions which dominate the CO cooling,…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…
A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach groups of monomers are mapped onto a single pseudoatom (a blob) and the…
The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which…