Related papers: Exploring physics-dynamics coupling using moist sh…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
We refine a protein model that reproduces fundamental aspects of protein thermodynamics. The model exhibits two transitions, hot and cold unfolding. The number of relevant parameters is reduced to three: 1) binding energy of folding…
This paper explores how to adapt a new dynamical core to enable its use in one-way nested regional weather and climate models, where lateral boundary conditions (LBCs) are provided by a lower-resolution driving model. The dynamical core has…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
In this paper, we propose a novel approach for coupling 2D/1D shallow water flow models. Efficiently coupling these models is vital for simulating the flow and flooding of open channels. Currently, existing methods couple the models either…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we…
In this study we investigate shallow turbidity density currents and underflows from mechanical point of view. We propose a simple hyperbolic model for such flows. On one hand, our model is based on very basic conservation principles. On the…
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
Finding efficient descriptions of how an environment affects a collection of discrete quantum systems would lead to new insights into many areas of modern physics. Markovian, or time-local, methods work well for individual systems, but for…
We analytically demonstrate that strong system-bath coupling separates the relaxation dynamics of a dissipative quantum system into two distinct regimes: a short-time dynamics that, as expected, accelerates with increasing coupling to the…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…
The hydrodynamic interactions of a suspension of self-propelled particles are studied using a direct numerical simulation method which simultaneously solves for the host fluid and the swimming particles. A modified version of the "Smoothed…
The interaction between thin structures and incompressible Newtonian fluids is ubiquitous both in nature and in industrial applications. In this paper we present an isogeometric formulation of such problems which exploits a boundary…
We provide an approach to implementing the shallow atmosphere approximation in three dimensional finite element discretisations for dynamical cores. The approach makes use of the fact that the shallow atmosphere approximation metric can be…
Water plays a major role in bio-systems, greatly contributing to determine their structure, stability and even function. It is well know, for instance, that proteins require a minimum amount of water to be functionally active. Since the…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
We study a diffuse interface model describing the complex rheology and the interfacial dynamics during phase separation in a polar liquid-crystalline emulsion. More precisely, the physical systems comprises a two-phase mixture consisting in…