相关论文: Insights to Molecular and Bulk Mechanical Properti…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
Dielectric relaxation spectroscopy 10^-1 Hz to 10^6 Hz) is employed to study the molecular dynamics of poly(dimethylsiloxane) (PDMS, Mw=1.7 10^5 g/mol and Mw=9.6 10^4 g/mol as grafted films with thicknesses d below and above the radius of…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are…
This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
In this work, we develop a two-component coarse-grained molecular dynamics (CGMD) model for simulating the erythrocyte membrane. This proposed model possesses the key feature of combing the lipid bilayer and the erythrocyte cytoskeleton,…
The prediction of the effective elastic properties of polymer bonded explosives using direct numerical simulations is computationally expensive because of the high volume fraction of particles in these particulate composites ($\sim$0.90)…
Using density-functional molecular dynamics simulations we analyzed the cooling-rate effects on the physical properties of GeS$_2$ chalcogenide glasses. Liquid samples were cooled linearly in time according to $T(t) = T_0 - \gamma t$ where…
Graphitic carbon nitride nanosheets are among 2D attractive materials due to presenting unusual physicochemical properties.Nevertheless, no adequate information exists about their mechanical and thermal properties. Therefore, we used…
We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…
Coarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations, often performed with Hamiltonian mechanics,…
We have developed models of metallic alloy glass forming ability based on newly computationally accessible features obtained from molecular dynamics simulations. In this work we showed that it is possible to increase the predictive value of…
Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or…
A challenging topic in materials engineering is the development of numerical models that can accurately predict material properties with atomistic accuracy, matching the scale and level of detail achieved by experiments. In this regard,…
The nature of glassy dynamics and the glass transition are long-standing problems under active debate. In the presence of a structural disorder widely believed to be an essential characteristic of structural glass, identifying and…
We present results from molecular dynamics simulations exploring the supercooled dynamics of the Gaussian Core Model in the low- and intermediate-density regimes. In particular, we discuss the transition from the low-density…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…