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Hypothesis: Bacterial contamination of surfaces poses a major threat to public health. Designing effective antibacterial or self-cleaning surfaces requires understanding how bacteria-laden droplets interact with solid substrates and how…
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and…
Molecular dynamics simulations of diluted (~2.5 weight percent) aqueous solutions of two polyelectrolytes, namely sodium carboxy methyl cellulose (CMC) and sodium poly(acrylate) (PAA) have been performed. Water and counterions were taken…
Fouling is a major obstacle and challenge in membrane-based separation processes. Caused by the sophisticated interactions between foulant and membrane surface, fouling strongly depends on membrane surface chemistry and morphology. Current…
The formation and decomposition of methane hydrates, particularly in porous media such as subsea sediments, have attracted significant research interest due to their implications for energy production, storage, and safety in deep-sea…
Displacement experiments carried out in microfluidic porous media analogs show that reduced surface tension leads to a more stable displacement, opposite to the process in Hele-Shaw cells where surface tension stabilizes the displacement of…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
Based on recent studies on hydrophobic interactions, it is devoted to investigate the directional nature of hydrophobic interactions. It means that the hydrophobic interactions are dependent on the relative orientations as the solutes tend…
In this article we derive and test the fluctuating hydrodynamic description of active particles interacting via taxis and quorum sensing, both for mono-disperse systems and for mixtures of co-existing species of active particles. We compute…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using both steered and…
Water interactions with organic surfaces are of central importance in biological systems and many Earth system processes. Here we describe experimental studies of water collisions and uptake kinetics on liquid and solid butanol from 160 to…
We study the distribution of colloidal particles confined in drying spherical droplets using both dynamic density functional theory (DDFT) and particle-based simulations. In particular, we focus on the advection-dominated regime typical of…
In this article, we investigate the nanoscale soil-water retention mechanism of unsaturated clay through molecular dynamics and machine learning. Pyrophyllite was chosen due to its stable structure and as the precursor of other 2:1 clay…
Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex…
Separating petroleum hydrocarbons from water is an important problem to address in order to mitigate the disastrous effects of hydrocarbons on aquatic ecosystems. A rational approach to address the problem of marine oil water separation is…
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and graphene's properties influence water…
Three problems in the statistical mechanics of models for an assembly of molecular motors interacting with cytoskeletal filaments are reviewed. First, a description of the hydrodynamical behaviour of density-density correlations in…
The evolution of mesoscopic structure for cement-water mixtures turning into colloidal gels remains far from being understood. Recent neutron scattering investigations (Phys. Rev. Lett. 93, 255704 (2004); Phys. Rev. B. 72, 224208 (2005);…
The interaction between oil and foam has been the subject of various studies. Indeed, oil can be an efficient defoaming agent, which can be highly valuable in various industrial applications where undesired foaming may occur, as seen in…