Related papers: Drying Induced Hydrophobic Polymer Collapse
We investigate the collapse kinetics of charged polymers (polyelectrolytes) induced by counterion condensation using coarse-grained molecular dynamics simulations. Under good solvent conditions, polyelectrolytes above the critical charge…
A dynamical system involving a driven pendulum filled with liquid, is analyzed in the present paper series. The study of such a system is conducted in order to understand energy dissipation resulting from the shallow water sloshing and…
This report deals with phase transition in Bond Fluctuation Model (BFM) of a linear homo polymer on a two dimensional square lattice. Each monomer occupies a unit cell of four lattice sites. The condition that a lattice site can at best be…
Spherical confinement can act either stabilizing or destabilizing on the collapsed state of a semi-flexible polymer. General free-energy arguments suggest that the order of the unconstrained collapse transition is the distinguishing factor:…
We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute which has a concentration gradient, and…
We investigate a lattice model of polymers where the nearest-neighbour monomer-monomer interaction strengths differ according to whether the local configurations have so-called ``hydrogen-like'' formations or not. If the interaction…
Hydrogels have had a profound impact in the fields of tissue engineering, drug delivery, and materials science as a whole. Due to the network architecture of these materials, imbibement with water often results in uniform swelling and…
We present results from our simulations of biopolymer translocation in a solvent which explain the main experimental findings. The forced translocation can be described by simple force balance arguments for the relevant range of pore…
This paper investigates the effect of initial volume fraction on the runout characteristics of collapse of granular columns on slopes in fluid. Two-dimensional sub-grain scale numerical simulations are performed to understand the flow…
In this paper we review some recent results, obtained jointly with Stu Whittington, for a mathematical model describing a copolymer in an emulsion. The copolymer consists of hydrophobic and hydrophilic monomers, concatenated randomly with…
Long linear polymers in dilute solutions are known to undergo a collapse transition from a random coil (expand itself) to a compact ball (fold itself up) when the temperature is lowered, or the solvent quality deteriorates. A natural model…
Pattern formation inside a liquid phase is a phenomenon involved in many different aspects of life on our planet. The droplet form of a liquid that evaporates can reveal patterns that depend on the chemistry of the droplet and the physical…
There is a large debate on the destabilization mechanism of emulsions. We present a simple technique using mechanical compression to destabilize oil-in-water emulsions. Upon compression of the emulsion, the continuous aqueous phase is…
Using Langevin simulations, we find that simple 'generic' bead-and-spring homopolymer chains in a sufficiently bad solvent spontaneously develop helical order during the process of collapsing from an initially stretched conformation. The…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
Polymer transport is investigated for two paradigmatic laminar flows having open and closed streamlines, respectively. For both types of flows we find transport depletion owing to the action of the polymers elastic degree of freedom. For…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
Proteins fold to a specific functional conformation with a densely packed hydrophobic core that controls their stability. We develop a geometric, yet all-atom model for proteins that explains the universal core packing fraction of…