Related papers: Interactive molecular dynamics
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations…
While students may find spline interpolation quite digestible, based on their familiarity with continuity of a function and its derivatives, some of its inherent value may be missed when students only see it applied to standard data…
Numerical simulations have become an important tool to understand and predict non-perturbative phenomena in particle physics. In this article we attempt to present a general overview over the field. First, the basic concepts of lattice…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Humans can easily describe, imagine, and, crucially, predict a wide variety of behaviors of liquids--splashing, squirting, gushing, sloshing, soaking, dripping, draining, trickling, pooling, and pouring--despite tremendous variability in…
Large molecules have complex potential-energy surfaces with many local minima. They exhibit multiple stereo-isomers, even at very low temperatures. In this paper we discuss the different approaches for the manipulation of the motion of…
During the periods of sudden transition to online education, the opportunity to make applications that might attract students' attention to the course has decreased even more. Although this deficiency was tried to be eliminated with videos…
Inspired by the observation of intricate and beautifully dynamic patterns generated by food coloring on clean glass slides, we have investigated the behavior of propylene glycol and water droplets on high energy surfaces. In this fluid…
Molecular dynamics (MD) simulations have become popular in materials science, biochemistry, biophysics and several other fields. Improvements in computational resources, in quality of force field parameters and algorithms have yielded…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
In this article we give our perspective on the successes and promise of various molecular and coarse-grained simulation approaches to probing the effect of mechanical forces in the actin cytoskeleton.
The dynamics of a molecule immersed in a superfluid medium are considered. Results are derived using a classical hydrodynamic approach followed by canonical quantization. The classical model, a rigid body immersed in incompressible fluid,…
Quantum information science and technology is a rapidly growing interdisciplinary field drawing researchers from science and engineering fields. Traditional instruction in quantum mechanics is insufficient to prepare students for research…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…
The analysis of live-cell single-molecule imaging experiments can reveal valuable information about the heterogeneity of transport processes and interactions between cell components. These characteristics are seen as motion changes in the…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
Soft particles at fluid interfaces play an important role in many aspects of our daily life, such as the food industry, paints and coatings, and medical applications. Analytical methods are not capable of describing the emergent effects of…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…