Related papers: Two-dimensional core-softened model with water lik…
A complete thermodynamical analysis for a blood model, based on mixture theory, is performed. The model is developed considering the blood as a suspension of red blood cells (solid component) in the plasma (fluid component), and taking into…
Using molecular dynamics simulations and integral equations we investigate the structure, the thermodynamics and the dynamics of a system of particles interacting through a continuous core- softened ramp-like interparticle potential. We…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
A site-site interaction model is proposed for water in two-dimension, as an alternative to the traditional Mercedes-Benz model. In MB model, water molecules are modeled as 2-dimensional Lennard-Jones disks with three hydrogen bonding arms…
The imaginary time path integral formalism is applied to a nonlinear Hamiltonian for a short fragment of heterogeneous DNA with a stabilizing solvent interaction term. Torsional effects are modeled by a twist angle between neighboring base…
We consider the thermoelectric properties of the mixed-dimensional quantum electrodynamics of the relativistic Dirac fermion and Wilson-Fisher boson. These models are self-dual, and can form non-trivial many-body phases depending on the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Tetrahedral interactions describe the behaviour of the most abundant and technologically important materials on Earth, such as water, silicon, carbon, germanium, and countless others. Despite their differences, these materials share unique…
Heat conduction phenomena are studied theoretically using computer simulation. The systems are crystal with nonlinear interaction, and fluid of hard-core particles. Quasi-one-dimensional system of the size of $L_x\times L_y\times L_z(L_z\gg…
In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
We investigate the structural, thermodynamic and dynamic behavior of of a two dimensional core-corona system using Langevin Dynamics simulations. The particles are modeled using a core-softened potential that exhibits waterlike anomalies…
Thermoresponsive microgels find widespread use as colloidal model systems, because their temperature-dependent size allows facile tuning of their volume fraction "in situ". However, an interaction potential unifying their behavior across…
Two identical particles driven by the same steady force through a viscous fluid may move relative to one another due to hydrodynamic interactions. The presence or absence of this relative translation has a profound effect on the dynamics of…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
The hydrophobic effect is the dominant force which drives a protein towards its native state, but its physics has not been thoroughly understood yet. We introduce an exactly solvable model of the solvation of non-polar molecules in water,…
We use the Fokker-Planck equation and its moment equations to study the collective behavior of interacting particles in unsteady one-dimensional flows. Particles interact according to a long-range attractive and a short-range repulsive…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
We present a comparative computer simulation study of the phase diagrams and anomalous behavior of two-dimensional ($2D$) and quasi-two-dimensional ($q2D$) classical particles interacting with each other through isotropic core-softened…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…