相关论文: Computational model for the formation of uniform s…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
Monte-Carlo simulations and small-angle x-ray scattering experiments were used to determine the phase diagram of aqueous dispersions of titratable nano-colloids with a moderate size polydispersity over a broad range of monovalent salt…
In a previously presented proof-of-principle study, we established a parametrized spherically symmetric explosion method (PUSH) that can reproduce many features of core-collapse supernovae for a wide range of pre-explosion models. The…
Micrometre sized colloidal particles can be viewed as large atoms with tailorable size, shape and interactions. These building blocks can assemble into extremely rich structures and phases, in which the thermal motions of particles can be…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…
In this paper, we present a mathematical model and numerical simulation of the evaporation and drying process of a liquid droplet containing suspended solids. This type of drying is commonly encountered in manufacturing processes such as…
In colloid and nanoparticle chemistry, particle size, shape, crystallinity, surface morphology and composition are controlled by employing the mechanisms of burst nucleation, diffusional growth, aggregation, or their combinations. Here we…
The nucleation, crystallization, and growth mechanisms of MnFe2O4, CoFe2O4, NiFe2O4, and ZnFe2O4 nanocrystallites prepared from coprecipitated transition metal (TM) hydroxide precursors treated at sub-, near-, and supercritical hydrothermal…
In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
We use molecular simulation to calculate the nucleation free energy barrier for the freezing of a 456 atom gold cluster over a range of temperatures. The results show that the embryo of the solid cluster grows at the vapor-surface interface…
We model molecular cloud fragmentation with thin disk non-ideal magnetohydrodynamic simulations that include ambipolar diffusion and partial ionization that transitions from primarily ultraviolet dominated to cosmic ray dominated regimes.…
A soft particle model for diblock (AB) copolymer melts is proposed. Each molecule is mapped onto two soft spheres built by Gaussian A- and B-monomer distributions. An approximate analytical expression for the joint distribution function for…
We report the results from a computational study of the self-assembly of amphiphilic di-tethered nanospheres using molecular simulation. As a function of the interaction strength and directionality of the tether-tether interactions, we…
Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the…
Porous magnetic silica beads are promising materials for biological and environmental applications due to their enhanced adsorption and ease of recovery. This work aims to develop a new, inexpensive and environmentally friendly approach…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…
Using the stabilized jellium model with self-compression, we have calculated the dissociation energies and the barrier heights for the binary fragmentation of charged silver clusters. At each step of calculations, we have used the…
Nanocrystal gelation provides a powerful framework to translate nanoscale properties into bulk materials and to engineer emergent properties through the assembled microstructure. However, many established gelation strategies rely on…
Molecular self-assembly will not become a routine method for building nanomaterials unless our ability to predict the outcome of this process is dramatically improved. Even then, reliable strategies for realizing molecular assemblies with…
The assembly and stabilization of a finite number of nanocrystals in contact in water could maximize the optical absorption per unit of material. Some local plasmonic properties exploited in applications, such as photothermia and optical…