相关论文: Crystallization Inhibitors: Explaining Experimenta…
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…
Temperature changes during the growth of lamellar polymer crystals give rise to steps on the surface of the crystals. It has recently been suggested that these steps could provide important insights into the mechanism of polymer…
Quasicrystals and their periodic approximants are complex phases, which have by now been observed in many metallic alloys, soft matter systems, and particle simulations. In recent experiments of thin-film perovskites on solid substrates,…
The method of factorization, based on the model of unstable particles with a smeared mass, is applied to the processes with an unstable particle in the intermediate state. It was shown, that in the framework of the method suggested, the…
Evaporation from a porous medium partially saturated with saline water, causes the salinity (salt concentration) to increase near the top of the porous medium as water leaves while salt stays behind. As the density of the water increases…
We review our recent modeling of crystal nucleation and polycrystalline growth using a phase field theory. First, we consider the applicability of phase field theory for describing crystal nucleation in a model hard sphere fluid. It is…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Oscillations of free intracellular calcium concentration are thought to be important in the control of a wide variety of physiological phenomena, and there is long-standing interest in understanding these oscillations via the investigation…
The interior of nanoscale crystals experiences stress that compensates the capillary forces and that can be large, in the order of 1 GPa. Various studies have speculated on whether and how this surface-induced stress affects the stability…
Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, it can be argued that…
We explore crystallisation and polymorph selection in active Brownian particles with numerical simulation. In agreement with previous work [Wysocki $\textit{et al.}$ $\textit{Europhys. Lett.}$, $\textbf{105}$ 48004 (2014)], we find that…
In 1968, Sorin Comorosan first reported a phenomenon wherein irradiation of the substrate of an enzyme reaction, in the crystalline state, for a specific number of seconds could lead to an enhanced aqueous solution reaction rate for the…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
The dynamics of polymeric salt solutions are presented. The salt consists of chains $\rm A$ and $\rm B$, which are chemically different and interact with a Flory-interaction parameter $\chi$, the $\rm A$ chain ends carry a positive charge…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
The formation of crystals has proven to be one of the most challenging phase transformations to quantitatively model - let alone to actually understand - be it by means of the latest experimental technique or the full arsenal of enhanced…
The finite size and interface effects on equilibrium crystal shape (ECS) have been investigated for the case of a surface free energy density including step stiffness and inverse-square step-step interactions. Explicitly including the…
We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used,…
We provide a quantitative characterization of dissipative effects in one-dimensional granular crystals. We use the propagation of highly nonlinear solitary waves as a diagnostic tool and develop optimization schemes that allow one to…
We investigate the impact of a free-falling water drop onto a granular layer. First, we constructed a phase diagram of crater shapes with two control parameters, impact speed and grain size. A low-speed impact makes a deeper cylindrical…