相关论文: Molecular structural order and anomalies in liquid…

We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…

Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…

We study dynamic self-organisation and order-disorder transitions in a two-dimensional system of self-propelled particles. Our model is a variation of the Vicsek model, where particles align the motion to their neighbours but repel each…

We report an experimental study on the drying of silica colloidal dispersions. Here we focus on a surface instability occurring in a drying paste phase before crack formation which affects the final film quality. Observations at macroscopic…

In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed balance and therefore blind to dynamical…

Silica is known as the archetypal strong liquid, exhibiting an Arrhenius viscosity curve with a high glass transition temperature and constant activation energy. However, given the ideally isostatic nature of the silica network, the…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

The mechanisms governing mechanical dissipation in amorphous tantala are studied at microscopic scale via Molecular Dynamics simulations, namely by mechanical spectroscopy in a wide range of temperature and frequency. We find that…

It is shown that structuring at the microlevel, a previously not described in detail phenomenon, is the intrinsic property of water and aqueous solutions. At room conditions water (including "ultrapure" one) and aqueous solutions are…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…

In this work we address a novel feature of spreading dynamics of tiny liquid droplets on solid surfaces, namely the case where the ends of the molecules feel different interactions to the surface. We consider a simple model of dimers and…

We investigate by scattering techniques the structure of water-based soft composite materials comprising a crystal made of Pluronic block-copolymer micelles arranged in a face-centered cubic lattice and a small amount (at most 2% by volume)…

Much attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways between non-equilibrium, non-diffusive…

The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…

We demonstrate the existence of high--order jamming crossovers in systems of particles with repulsive contact interactions, which originate from the collapse of successive coordination shells. At zero temperature, these crossovers induce an…

We present results for transport properties (diffusion and viscosity) using computer simulations. Focus is made on a densified binary sodium disilicate 2SiO$_2$-Na$_2$O (NS2) liquid and on multicomponent magmatic liquids (MORB, basalt). In…

We study the phenomenon of self-assembly of silica micro-spheres on a glass plate during evaporation of the solvent from a colloidal suspension. Our experiments unveil an interesting competition between ordering and compaction in a strongly…

In this work we study the spreading dynamics of tiny liquid droplets on solid surfaces in the case where the ends of the molecules feel different interactions with respect to the surface. We consider a simple model of dimers and short…

Identifying the regions responsible for plastic flow in amorphous solids remains an open problem, since structural disorder seems to prevent the direct application of concepts such as dislocations, topological defects that successfully…