Related papers: Enhanced premelting at the ice-rubber interface us…
Bacterial attachment to a fluid interface can lead to the formation of a film with physicochemical properties that evolve with time. We study the time evolution of interface (micro)mechanics for interfaces between oil and bacterial…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
The local hydration around tetrameric Hb in its T$_0$ and R$_4$ conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (LH) for all residues at the $\alpha_1 \beta_2$ and $\alpha_2…
Freezing in the vicinity of water-vapor interfaces is of considerable interest to a wide range of disciplines, most notably the atmospheric sciences. In this work, we use molecular dynamics and two advanced sampling techniques, forward flux…
Water near hydrophobic surfaces is like that at a liquid-vapor interface, where fluctuations in water density are substantially enhanced compared to that in bulk water. Here we use molecular simulations with specialized sampling techniques…
We investigate the conformation, position, and dynamics of core-shell nanoparticles (CSNPs) composed of a silica core encapsulated in a cross-linked poly-N-isopropylacrylamide shell at a water-oil interface for a systematic range of core…
For nearly a century, introduction of nanoparticles to elastomers has yielded extraordinarily tough nanocomposites that are critical to technologies from actuators to tires. The mechanisms by which this reinforcement occurs have…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
In this communication we demonstrate the existence of a first-order prewetting transition of a supracritical model polymer solution adjacent to an attractive surface. The model fluid we use mimics (qualitatively) an aqueous polyethylene…
Although polymerization and curing reactions govern the performance of advanced materials, their simulation remains challenging owing to the need for accurate, transferable potentials and rarity of chemical events. Conventional reactive…
Using coarse-grained molecular-dynamics simulations, a generic styrene-(block)-butadiene-(block)-styrene (SBS) triblock copolymer under lamellar conformation is used in order to investigate the mutual entanglement evolution when a structure…
Surface freezing is a phenomenon in which crystallization is enhanced at a vapor-liquid interface. In some systems, such as $n$-alkanes, this enhancement is dramatic, and results in the formation of a crystalline layer at the free interface…
The antagonistic effect of processing and thermal annealing on both the filler structure and the polymer matrix is explored in polymer nanocomposites based on natural rubber with precipitated silica incorporated by coagulation from aqueous…
The Synchronized Molecular-Dynamics simulation which was recently proposed by authors [Phys. Rev. X {\bf 4}, 041011 (2014)] is applied to the analysis of polymer lubrication between parallel plates. The rheological properties,…
Frictional properties of interfaces with dynamic chemical bonds have been the subject of intensive experimental investigation and modeling, as it provides important insights into the molecular origin of the empirical rate and state laws,…
For an accurate description of nanofluidic systems, it is crucial to account for the transport properties of liquids at surfaces on sub-nanometer scales, where classical hydrodynamics fails due to the finite range of surface-liquid…
Hypothesis: Seawater ice and frozen aqueous solutions in contact with air can exhibit a thin quasi-brine surface layer intruding between ice and vapor, but a detailed characterization of surface properties and its relation to three phase…
We report molecular dynamics simulations of a hydrophobic polymer-chain in aqueous solution between $260 {K}$ and $420 {K}$ at pressures of $1 {bar}$, $3000 {bar}$, and $4500 {bar}$. The simulations reveal a hydrophobically collapsed state…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
Growth of ice on surfaces poses a challenge for both organisms and for devices that come into contact with liquids below the freezing point. Resistance of some organisms to ice formation and growth, either in subtidal environments (e.g.…