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We present a multiparticle collision dynamics (MPC) implementation of layered immiscible fluids $A$ and $B$ of different shear viscosities separated by planar interfaces. The simulated flow profile for imposed steady shear motion and the…
We address semigroup well-posedness of the fluid-structure interaction of a linearized compressible, viscous fluid and an elastic plate (in the absence of rotational inertia). Unlike existing work in the literature, we linearize the…
We propose a model describing the phase behavior of two-component membranes consisting of binary mixtures of electrically charged and neutral lipids. We take into account the structural phase transition (main-transition) of the hydrocarbon…
Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and…
The article proposes an algorithm to model the collision between arbitrary ellipsoids in viscous fluid. It is composed of several steps, each improving upon the standard procedure employed in the current literature. First, an efficient…
2D conjugated polyphthalocyanines can be obtained as two distinctly different types of material with specific molecular structures and different morphological properties. It was believed that the temperature is the key factor affecting the…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
The molecular arrangement of lipids and proteins within biomembranes and monolayers gives rise to complex film morphologies as well as regions of distinct electrical surface potential, topographical and electrostatic nanoscale domains. To…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
Water-phospholipid interactions at the lipid bilayer/water interfaces are of essential importance for the dynamics, stability and function of biological membrane, and are also strongly associated with numerous biological processes at the…
Controlling the degradation rates of polymers is crucial for their application in tissue engineering or to achieve degradation of the polymers in the wastewater purification. As hydrophobic polyesters often exhibit very slow degradation…
In a recent publication, we have highlighted the potential of phosphonic acid terminated PEG oligomers to functionalize strong UV absorption cerium oxide nanoparticles[1], which yield suspensions that are stable in aqueous or organic…
Lipolysis is a life-essential metabolic process, which supplies fatty acids stored in lipid droplets to the body in order to match the demands of building new cells and providing cellular energy. In this paper, we present a first…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
Cholesterol (CHOL) is one of the most important components of plasma membranes of higher cells and one of the main factors for the formation of (nano)domains. In this work, molecular dynamics simulations of mixtures of CHOL with DPPC…
Inspired by biology's use of vesicles for targeted transport, many studies have propelled liposomes with active matter, creating synthetic systems that can be viewed as microscale biohybrid robots. Nevertheless, the underlying motility…
Recently, there has been much progress in the design and application of oil-repellent superoleophobic surfaces. Polyzwitterionic brush surfaces are of particular interest, because of their ability to repel oil under water, even in the…
Membranes derived from ultrathin polymeric films are promising to meet fast separations, but currently available approaches to produce polymer films with greatly reduced thicknesses on porous supports still faces challenges. Here,…
Doxorubicin (DOX) is one of the most efficient antitumor drugs employed in numerous cancer therapies. Its incorporation into lipid-based nanocarriers, such as liposomes, improves the drug targeting into tumor cells and reduces drug side…
Few layer black phosphorus is a new two-dimensional material which is of great interest for applications, mainly in electronics. However, its lack of stability severely limits our ability to synthesise and process this material. Here we…