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Water management in a hydrogen polymer electrolyte membrane (PEM) fuel cell is critical for performance. The impact of thermal conductivity and water vapor diffusion coefficients in a gas diffusion layer (GDL) has been studied by a…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…
The thermosensitivity and microstructure of microgels made by copolymerizing standard microgel-forming monomers with more hydrophilic comonomers is investigated, with the aim of increasing the volume phase transition temperature (VPTT). We…
Nanopore desalination technology hinges on high water-permeable membranes which, at the same time, block ions efficiently. In this study, we consider a recently synthesized [Science 363, 151-155 (2019)] phenine nanotube (PNT) for water…
We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…
Finding new ways to tune the behavior of thermoresponsive microgels in bulk and confined at 2D liquid interfaces is key to achieve a deeper understanding and control of these smart materials. We studied the interaction of positively charged…
We propose a theoretical approach to estimate the permeability coefficient of substrates (permeants) for crossing membranes from donor (D) phase to acceptor (A) phase by means of molecular dynamics (MD) simulation. A fundamental aspect of…
Thermoresponsive poly(N-isopropylacrylamide) (PNIPAM) particles of a nearly constant swelling ratio and with polydispersity indices (PDIs) varying over a wide range (7.4% - 48.9%) are synthesized to study the effects of polydispersity on…
Temperature-sensitive hydrogels based on polymers such as poly(N-isopropylacrylamide) (PNIPAM) undergo a volume phase transition in response to changes in temperature. During this transition, distinct changes in both thermal and mechanical…
The new Delta-Sigma experimental data on the ratio $R_{dp}$ allowed separating the Flip and Non-Flip parts of the differential cross section of $np\to pn$ charge exchange process at the zero angle by the Dean formula. The PSA solutions for…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
Efficient and sustainable techniques for separating water-methanol mixtures are in high demand in the industry. Recent studies have revealed that membranes and 2D materials could achieve such separation. In our research, we explore the…
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…
The thermodynamic and kinetic aspects of the methanolysis and hydrolysis reactions of glycerol triacetate or triacetin, a model triacylglycerol compound, were investigated by using Density Functional Theory (DFT) at the B3LYP/6-31++G(d,p)…
In an earlier paper (physics/0006012) we had developed a method for computing the effective energy transfer between any two Fourier modes in fluid or magnetohydrodynamic (MHD) flows. This method is applied to a pseudo-spectral, direct…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
We describe a new method for adding a prescribed amount of kinetic energy to simulated gas modeled on a cartesian grid by directly altering grid cells' mass and velocity in a distributed fashion. The method is explored in the context of…
We present a direct comparison between interface-resolved and one-way-coupled point-particle direct numerical simulations (DNS) of gravity-free turbulent channel flow laden with small inertial particles, with high particle-to-fluid density…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…