相关论文: Dehydration-Driven Ion Aggregation and the Onset o…

Computer simulations were used to study the gel transition occurring in colloidal systems with short range attractions. A colloid-polymer mixture was modelled and the results were compared with mode coupling theory expectations and with the…

The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…

We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…

The dynamical arrest of attractive colloidal particles into out-of-equilibrium structures, known as gelation, is central to biophysics, materials science, nanotechnology, and food and cosmetic applications, but a complete understanding is…

A simple model of irreversible aggregation under differential sedimentation of particles in a fluid is presented. The structure of the aggregates produced by this process is found to feed back on the dynamics in such a way as to stabilise…

Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…

We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…

Colloidal aggregation could be implemented in various fields ranging from purely colloidal thermodynamics to protein interactions, their stability, and maybe folding. Indeed, colloidal aggregation is closely linked to the so-called…

Large ammonia clusters represent a model system of ices which are omnipresent throughout the space. The interaction of ammonia ices with other hydrogen-boding molecules such as methanol or water and their behavior upon an ionization are…

The independent atom and electron model [1] is introduced in a quantum context and associated approximations tentatively estimated. Confrontation of the model to measured ionization and excitation cross sections of small ionic carbon…

By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…

We consider the problem of gelation in the cluster coagulation model introduced by Norris [\textit{Comm. Math. Phys.}, 209(2):407-435 (2000)], where pairs of clusters of types $(x,y)$ taking values in a measure space $E$, merge to form a…

Charged colloidal particles can self-assemble into gel networks upon screening of electrostatic repulsion by added salt. While gelation of spherical colloids has been extensively studied, much less is known about the gelation dynamics of…

The properties of the pure-site clusters of spin models, i.e. the clusters which are obtained by joining nearest-neighbour spins of the same sign, are here investigated. In the Ising model in two dimensions it is known that such clusters…

Cluster percolation and second order thermal phase transitions show an amazing number of common features: power laws of the variables at criticality, scaling relations of the critical exponents and universality of the critical indices.…

It is widely known that freezing breaks soft, wet materials. However, the mechanism underlying this damage is still not clear. To understand this process, we freeze model, brittle hydrogel samples, while observing the growth of ice-filled…

The gelation of water suspension of a synthetic clay (Laponite) has been studied by dynamic light scattering in a wide range of clay weight concentration (Cw = 0.003-0.031). At variance with previous determination, indicating a stable…

We study the melting behavior of charged colloidal crystals, using a simulation technique that combines a continuous mean-field Poisson-Boltzmann description for the microscopic electrolyte ions with a Brownian-dynamics simulation for the…

We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate,…

In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…