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We present a 2D parallel implementation of the modified Cahn-Hilliard equation for the simulation of a biofilm in an aqueous enviroment. Biofilms are attached microbial communities made of many different components and can have both…
The elastic properties of two-component bilayer membranes are studied using a coarse grain model for amphiphilic molecules. The two species of amphiphiles considered here differ only in their length. Molecular Dynamics simulations are…
We study the dynamic properties of a model for wetting with two competing adsorbates on a planar substrate. The two species of particles have identical properties and repel each other. Starting with a flat interface one observes the…
Quantum Monte Carlo simulations are used to investigate the two-dimensional superfluid properties of the hard-core boson model, which show a strong dependence on particle density and disorder. We obtain further evidence that a half-filled…
We develop a multi-scale approach to simulate hydrated nanobio systems under realistic condi- tions (e.g., nanoparticles and protein solutions at physiological conditions over time-scales up to hours). We combine atomistic simulations of…
We present results for transport properties (diffusion and viscosity) using computer simulations. Focus is made on a densified binary sodium disilicate 2SiO$_2$-Na$_2$O (NS2) liquid and on multicomponent magmatic liquids (MORB, basalt). In…
Coherent diffraction imaging (CDI) of single molecules at atomic resolution is a major goal for the x-ray free electron lasers (XFELs). However, during an imaging pulse, the fast laser-induced ionization may strongly affect the recorded…
The phase diagram of a binary fluid mixture of highly asymmetric additive hard spheres is investigated. Demixing is analyzed from the exact low-density expansions of the thermodynamic properties of the mixture and compared with the…
A microscopic approach to the investigation of the behaviour of a symmetrical binary fluid mixture in the vicinity of the vapour-liquid critical point is proposed. It is shown that the problem can be reduced to the calculation of the…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the…
The complexity of biomolecular interactions necessitates advanced methodologies to accurately capture their behavior in solution. In this work, we focus on monoclonal antibodies and adopt a multi-scale coarse-graining strategy for their…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
We analyse the motion of a flagellated bacterium in a two-fluid medium using slender body theory. The two-fluid model is useful for describing a body moving through a complex fluid with a microstructure whose length scale is comparable to…
We apply a hybrid Molecular Dynamics and mesoscopic simulation technique to study the dynamics of two dimensional colloidal discs in confined geometries. We calculate the velocity autocorrelation functions, and observe the predicted…
A new one-dimensional fluid model for ions in weakly-ionized plasma is proposed. The model differs from the existing ones in two aspects. First, a more accurate approximation of the collision terms in the fluid equations is suggested. For…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
The density-density response in optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$ has recently been shown to exhibit conformal symmetry. Using, the experimentally inferred conformal dynamic susceptibility, we compute the resultant quantum…
Multiplex immunofluorescence (mIF) imaging technology facilitates the study of the tumour microenvironment in cancer patients. Due to the capabilities of this emerging bioimaging technique, it is possible to statistically analyse, for…