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Molecular dynamics (MD) and continuum simulations are carried out to investigate the influence of shear rate and surface roughness on slip flow of a Newtonian fluid. For weak wall-fluid interaction energy, the nonlinear shear-rate…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Brownian dynamics of colloidal particles on complex surfaces has found important applications in diverse physical, chemical and biological processes. However, current Brownian dynamics simulation algorithms mostly work for relatively simple…
We employ a molecular dynamics (MD) study to explore pattern selection in binary fluid mixtures ($AB$) undergoing surface-directed spinodal decomposition on a chemically patterned amorphous substrate. We chose a checkerboard pattern with…
Measuring the mechanical properties of cells and tissues often involves indentation with a sphere, or compression between two plates. Previously, different theoretical approaches have been developed to retrieve material parameters (e.g.…
The complicated dynamics of the contact line of a moving droplet on a solid substrate often hamper the efficient modeling of microfluidic systems. In particular, the selection of the effective boundary conditions, specifying the contact…
The dynamics of drop impact on solid surfaces can be changed significantly by tuning the elasticity of the solid. Most prominently, the substrate deformation causes an increase in the splashing threshold as compared to impact onto perfectly…
Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…
Molecular dynamics study of a thin (one to five layers) lubricant film between two substrates in moving contact are performed using Langevin equations with an external damping coefficient depending on distance and velocity of atoms relative…
In this manuscript, we undertake an examination of a classical plasma deployed on two finite co-planar surfaces: a circular region $\Omega_{in}$ into an annular region $\Omega_{out}$ with a gap in between. It is studied both from the point…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
Equations of the magnetization dynamics are derived for an arbitrary curved 2D surface. General static solutions are obtained in the limit of a strong anisotropy of both signs (easy-surface and easy-normal cases). It is shown that the…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
When a liquid droplet impacts a vibrated micro-structured surface with asymmetric topology, the liquids perform a horizontal motion during its bouncing. The moving effect is observed when the liquid is in contact with a low surface energy…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
Droplet impact on solid surfaces is a fluid phenomenon widely involved in additive manufacturing, heat management, and coating, in which the ability to exert control over the impact dynamics and duration is critical. While past studies have…
We review a molecular dynamics method for nucleon many-body systems called the quantum molecular dynamics (QMD) and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to the…
The ability to measure the mean and Gaussian curvature in lipid mesophases is important in our understanding of their formation and properties, and can be achieved both experimentally and computationally. Here we show that curvature can be…