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We implement the replica exchange molecular dynamics algorithm to study the interactions of a model peptide (WALP-16) with an explicitly represented DPPC membrane bilayer. We observe the spontaneous, unbiased insertion of WALP-16 into the…
In this paper, we investigated the annealing experiments of poly(mercaptopropylmethylsiloxane, PMMS) confined within two types of porous templates (anodic aluminium oxide, AAO, and silica) characterized by different pore diameter, d=…
The incredible thermo-mechanical properties of biological materials arise from the microscopic scale due to a complex hierarchical mechanism, regulated by microinstabilities at the molecular level. The description of such complex structures…
The combination of microstructures and mixed wettability for enhancing nucleate boiling has attracted much attention in recent years. However, in the existing experimental and numerical studies, the tops of microstructures are entirely…
Lipid membranes have complex compositions and modeling the thermodynamic properties of multi-component lipid systems remains a remote goal. In this work we attempt to describe the thermodynamics of binary lipid mixtures by mapping…
We use a continuous mesoscopic model to address the yielding properties of plastic composites, formed by a host material and inclusions with different elastic and/or plastic properties. We investigate the flow properties of the composed…
Fused filament fabrication (FFF) is widely used to obtain polymer-based composites with improved mechanical and thermal conduction properties. The effective properties of the composites are sensitive to its structure including the shape,…
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…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
The microtubule assembly process has been extensively studied, but the underlying molecular mechanism remains poorly understood. The structure of an artificially generated sheet polymer that alternates two types of lateral contacts and that…
We present a study on buckling of colloidal particles, including experimental, theoretical and numerical developments. Oil-filled thin shells prepared by emulsion templating show buckling in mixtures of water and ethanol, due to dissolution…
We study material transport and permeation through a lamellar stack of multi-component lipid membranes by performing Monte Carlo simulations of a stacked two-dimensional Ising model in presence of permeants. In the model, permeants are…
In large area micro hot embossing, the process temperature plays a critical role to both the local fidelity of microstructure formation and global uniformity. The significance of low temperature hot embossing is to improve global flatness…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
Thermal fluctuations strongly modify the large length-scale elastic behavior of crosslinked membranes, giving rise to scale-dependent elastic moduli. While thermal effects in flat membranes are well understood, many natural and artificial…
We study the thermodynamics of binary mixtures with the volume fraction of the minority component less than the amount required to form a flat interface and show that the surface tension dominated equilibrium phase of the mixture forms a…
Preferential diffusion plays a critical role in the evolution of lean premixed hydrogen flames, influencing flame surface corrugation and overall flame behavior. Simulating such flames with tabulated chemistry (TC) methods remains…
A new method is proposed for the analysis of specular and off-specular reflectivity from supported lipid bilayers. Both thermal fluctuations and the "static" roughness induced by the substrate are carefully taken into account. Examples from…
Ice crystal icing (ICI) in aircraft engines is a major threat to flight safety. Due to the complex thermodynamic and phase-change conditions involved in ICI, rigorous modelling of the accretion process remains limited. The present study…
The dissipative nature of heat transfer relaxes thermal flows to an equilibrium state that is devoid of temperature gradients. The distance to reach an equilibrium temperature -- the thermal entrance length -- is a consequence of diffusion…