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Peptide surfactants (PEPS) are studied to capture and retain rare earth elements (REEs) at air-water interfaces to enable REE separations. Peptide sequences, designed to selectively bind REEs, depend crucially on the position of ligands…
The conformations of semiflexible (bio)polymers are studied in flow through geometrically structured microchannels. Using mesoscale hydrodynamics simulations, we show that the polymer undergoes a rod-to-helix transition as it moves from the…
Molecular dynamics simulations and integral equation calculations of a simple equimolar mixture of diatomic molecules and monomers interacting via attractive and repulsive short-range potentials show the existence of pattern formation…
A microfluidic device is constructed from PDMS with a single channel having a short section that is a thin flexible membrane, in order to investigate the complex fluid-structure interaction that arises between a flowing fluid and a…
We investigate the fate of a one-dimensional lattice superfluid formed by hard-core bosons, aka `atoms' (alternatively, a free spinless Fermi sea) subjected to nearest-neighbor attractive Hubbard-like interactions only in subgroups of two…
Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussian, core-softened pair interactions. The core-softened pair…
We performed an X-ray diffraction experiment while palladium bulk absorbed and desorbed hydrogen to investigate the behavior of the crystalline lattice during the phase transition between the $\alpha$ phase and $\beta$ phase. Fast growth of…
Self-mated hydrogel contacts show extremely small friction coefficients at low loads but a distinct velocity dependence. Here we combine mesoscopic simulations and experiments to test the polymer-relaxation hypothesis for this velocity…
We analyse the stability of inhomogeneous superfluid phases in a system consisting of identical fermions confined in two layers that are immersed in a Bose-Einstein condensate (BEC). The fermions in the two layers interact via an induced…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
Adhesive contact between a thin elastic sheet and a substrate in a liquid environment arises in a range of biological, physical and technological applications. By considering the dynamics of this process that naturally couples fluid flow,…
We fit the Fourier transforms of solvent accessibility and hydrophobicity profiles of a representative set of proteins to a joint multi-variable Gaussian. This allows us to separate the intrinsic tendencies of sequence and structure…
Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, {\alpha}-D-glucose, \b{eta}-D-glucose, {\alpha}-D-mannose and {\alpha}-D-galactose. Hydrogen bonding (HB) properties, such as…
We consider a system of fermions with local interactions on a lattice (Hubbard model) and apply a novel extension of the Laplace's method (saddle-point approximation) for evaluating the corresponding partition function. There, we introduce…
The study of protein interactions has generated great interest in the food industry. Therefore, research on new supramolecular structures shows promise. Supramolecular structures of the whey proteins {\alpha}-lactalbumin and…
Polymer association at liquid-liquid interfaces is a promising way to spontaneously obtain soft self-healing membranes. In the case of reversible bonding between two polymers, the macromolecules are mobile everywhere within the membrane and…
Short peptides with antimicrobial activity have therapeutic potential for treating bacterial infections. Mechanisms of actions for antimicrobial peptides require binding the biological membrane of their target, which often represents a key…
The relationship between spatially heterogeneous dynamics (SHD) and jamming is studied in a glass-forming binary Lennard-Jones system via molecular dynamics simulations. It has been suggested that the probability distribution of…
The release of hydrophilic solutes from micron scale particulate formulations can be understood as an interfacial transport problem in which diffusion across a heterogeneous amphiphilic coating competes with dissolution and convective…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…