相关论文: Martini coarse-grained model for clay-polymer nano…

Experimental data are reported on the elastoplastic response of and moisture diffusion through a vinyl ester resin-montmorillonite clay nanocomposite with various amounts of filler. Two simple models are developed for the elastoplastic…

We explore the possibilities and limitations of using a coherent second phase to engineer the thermo-mechanical properties of a martensitic alloy by modifying the underlying free energy landscape that controls the transformation. We use…

We examine nonequilibrium features of collapse behavior in model polymers with competing crystallization and glass transitions using extensive molecular dynamics simulations. By comparing to "colloidal" systems with no covalent bonds but…

Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…

Compared to top-down coarse-grained (CG) models, bottom-up approaches are capable of offering higher structural fidelity. This fidelity results from the tight link to a higher-resolution reference, making the CG model chemically specific.…

Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…

The properties of organically modified clay minerals determine essentially the quality of polymer-clay nanocomposites. We investigate alkylammonium-micas with different alkyl chain length by molecular dynamics simulation as homogeneous…

Intermetallic clathrates are candidate materials for thermoelectric applications above room temperature. Here we explore whether their intrinsically low lattice thermal conductivities can be further reduced by nanostructuring and whether…

In this study, a coarse-graining framework for discrete models is formulated on the basis of multiscale homogenization. The discrete model considered in this paper is the Lattice Discrete Particle Model (LDPM), which simulates concrete at…

Accelerated coarse-graining (CG) algorithms for simulating heterogeneous chemical reactions on surface systems have recently gained much attention. In the present paper, we consider such an issue by investigating the oscillation behavior of…

Aqueous suspensions of geometrically anisometric (2D) sodium-montmorillonite (Na-Mt) particles display a sol-gel transition at very low solids concentrations. The underlying microstructure of the gel has remained a point of contention since…

Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…

Coarse-graining offers a means to extend the achievable time and length scales of molecular dynamics simulations beyond what is practically possible in the atomistic regime. Sampling molecular configurations of interest can be done…

The Single Chain Mean Field theory is used to simulate the equilibrium structure of phospholipid membranes at the molecular level. Three levels of coarse-graining of DMPC phospholipid surfactants are present: the detailed 44-beads double…

We describe experimentally observed collective dynamics in colloidal suspensions of model hard-sphere particles using a modified mode coupling theory (MCT). This rescaled MCT is capable to describe quantitatively the wave-vector and…

This paper presents a study of the polymer-filler interfacial effects on filler dispersion and mechanical reinforcement in Polystyrene (PS) / silica nanocomposites by direct comparison of two model systems: un-grafted and PS-grafted silica…

The J-integral is recognized as a fundamental parameter in fracture mechanics that characterizes the inherent resistance of materials to crack growth. However, the conventional methods to calculate the J-integral, which require knowledge of…

Since the early observation of nematic phases of disc-like clay colloids by Langmuir in 1938, the phase behaviour of such systems has resisted theoretical understanding. The main reason is that there is no satisfactory generalization for…

A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…

The creation of multilayer graphene (Gr), while preserving the brilliant properties of monolayer Gr derived from its unique band structure, can expand the application field of Gr to the macroscale. However, the energy-favorable AB stacking…