Related papers: Parameter passing between Molecular Dynamics and c…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
We study the temperature dependence of static and dynamic responses of Coulomb interacting particles in two-dimensional traps across the thermal crossover from an amorphous solid- to liquid-like behaviors. While static correlations, that…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Theoretical and experimental investigations of water vapor interaction with porous materials are carried out both at the macro level and at the micro level. At the macro level, the influence of the arrangement structure of individual pores…
Controlling the shape and position of moving and pinned droplets on a solid surface is an important feature often found in microfluidic applications. In this work, we consider a well investigated phase field model including contact line…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
Jamming is a phenomenon shared by a wide variety of systems, such as granular materials, foams, and glasses in their high density regime. This has motivated the development of a theoretical framework capable of explaining many of their…
In this paper we numerically investigate the breakup dynamics of droplets in an emulsion flowing in a tapered microchannel with a narrow constriction. The mesoscale approach for multicomponent fluids with near contact interactions is shown…
We examine the phenomenon of dynamical heterogeneity in computer simulations of an equilibrium, glass-forming liquid. We describe several approaches to quantify the spatial correlation of single-particle motion, and show that spatial…
Freezing of complex fluids is central to a wide range of natural and technological processes, where the interplay between heat transport, solute redistribution, and interfacial deformation gives rise to complex morphologies. Unlike simple…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
A molecular-dynamics type simulation method, which is suitable for investigating the dewetting dynamics of thin and viscous liquid layers, is discussed. The efficiency of the method is exemplified by studying a two-parameter depinning-like…
Our ability to numerically model and understand the complex flow behavior of solid-bearing suspensions has increased significantly over the last couple of years, partly due to direct numerical simulations that compute flow around individual…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…
Switchable and adaptive substrates emerged as valuable tools for the control of wetting and actuation of droplet motion. Here we report a computational study of the dynamics of an unstable thin liquid film deposited on a switchable…
A droplet that impacts onto a solid substrate deforms in a complex dynamics. To extract the principal mechanisms that dominate this dynamics we deploy numerical simulations based on the phase field method. Direct comparison with experiments…
We present an extension of the multiparticle collision dynamics method for flows with complex interfaces, including supramolecular near-contact interactions mimicking the effect of surfactants. The new method is demonstrated for the case of…
We present a control-volume approach for deriving a simplified model for the gravity-driven flow of an axisymmetric liquid film along a vertical fiber. The model accounts for gravitational, viscous, inertial and surface tension effects and…
The interplay of slow dynamics and thermodynamic features of dense liquids is studied by examinining how the glass transition changes depending on the presence or absence of Lennard-Jones-like attractions. Quite different thermodynamic…
The alternative approach to the displacement of gas/liquid equilibrium is developed on the basis of the Clapeyron equation. The phase transition in the system with well-established properties is taken as a reference process to search for…