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Osmosis plays a central role in the function of living and soft matter systems. While the thermodynamics of osmosis is well understood, the underlying microscopic dynamical mechanisms remain the subject of discussion. Unraveling these…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
The twisted hexagonal boron nitride (hBN) bilayer has demonstrated exceptional properties, particularly the existence of electronic flat bands without needing a magic angle, suggesting strong excitonic effects. Therefore, a systematic…
The hydration thermodynamics of the GXG tripeptide relative to the reference GGG is often used to define the conditional hydration contribution of X. This quantity or the hydration thermodynamics of a small molecule analog of the side-chain…
Engineering the synthetic nanopores through lipid bilayer membrane to access the interior of a cell is a long persisting challenge in biotechnology. Here, we demonstrate the stability and dynamics of a tile-based 6-helix DNA nanotube (DNT)…
While the surface charge of solid particles is a direct consequence of their synthesis, the one of suspended oil drops depends on the adsorption equilibrium of the surrounding molecules. The presence of salt raises the polarity of the water…
We formulate a theory of electrostatic interactions in lipid bilayer membranes where both monolayer leaflets contain dissociable moieties that are subject to charge regulation. We specifically investigate the coupling between membrane…
Polymer bottlebrushes provide intriguing features being relevant both in nature and in synthetic systems. While their presence in the articular cartilage optimizes synovial joint lubrication, bottlebrushes offer pathways for fascinating…
Even though the Dissipative Particle Dynamics (DPD) has shown its worth in a variety of research areas, it has been rarely used for polymer dynamics, particularly in dilute and semi-dilute conditions and under imposed flow fields. For such…
A stochastic model for the dynamics of enzymatic catalysis in explicit, effective solvents under physiological conditions is presented. Analytically-computed first passage time densities of a diffusing particle in a spherical shell with…
We analyze a system of PDEs governing the interaction between two compressible mutually noninteracting fluids and a shell of Koiter type encompassing a time dependent 3D domain filled by the fluids. The dynamics of the fluids is modelled by…
A mesoscopic theory for water-in-salt electrolytes combining density functional and field-theoretic methods is developed in order to explain the unexpectedly large period of the oscillatory decay of the disjoining pressure observed in…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
The wetting of soft polymer substrates brings in multiple complexities as compared to the wetting on rigid substrates. The contact angle of the liquid is no longer governed by Young's law, but is affected by the substrate's bulk and surface…
We study the stress distribution profiles and the height and thickness fluctuations of lipid membranes in the tilted gel state by Monte Carlo simulations of a generic coarse-grained model for lipid membranes, which reproduces many known…
The exceptional physicochemical properties and versatile biological activities of ionic liquids (ILs) have propelled their potential applications in various industries, including pharmaceuticals and green chemistry. However, their…
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…
Cononsolvency occurs when two miscible, competing good solvents for a polymer are mixed, resulting in a loss of solubility. In this study, we demonstrate through simulations, supported by theory, that cononsolvency can be driven solely by…
Liquid water is not only of obvious importance but also extremely intriguing, displaying many anomalies that still challenge our understanding of such an a priori simple system. The same is true when looking at nanoconfined water: The…
The dependence of the structure of a phospholipid layer (DSPC and SOPC) adsorbed on a hydrosol substrate on the concentration of NaOH in a solution of 5-nm silica particles has been studied by X-ray reflectrometry with the use of…