Related papers: Laguerre-Intersection Method for Implicit Solvatio…
Liquid phase exfoliation (LPE) is the most promising method for the low-cost, scalable production of two-dimensional nanosheets from their bulk counterparts. Extensive exfoliation occurs in most solvents due to the huge amount of energy…
Insoluble surfactants adsorbed at liquid-liquid or gas-liquid interfaces alter interfacial tension, leading to variations in the normal stress jump and generating tangential Marangoni stresses that can dramatically affect the flow dynamics.…
In this work, we introduce a collision model specifically tailored for the simulation of inextensible textiles. The model considers friction, contacts, and inextensibility constraints all at the same time without any decoupling.…
Use of the Laguerre-Gaussian fields in an atom-light interaction makes the linewidth of the optical spectrum narrow. We exploit this fact for providing the ability to accomplish simultaneous ultra-high precision and spatial resolution atom…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
In this paper, the authors study the limit of a sharp interface model for the solvation of charged molecules in an implicit solvent as the number of solute molecules and the size of the surrounding box tend to infinity. The energy is given…
The interactions of ionic liquids (ILs) with organic solutes are of interest to many applications involving the use of ILs as task-specific solvents, such as in sensing devices or catalysis. However, currently little is known about these…
Spherical symmetry is ubiquitous in nature. It's therefore unfortunate that spherical system simulations are so hard, and require complete spheres with millions of interacting particles. Here we introduce an approach to model spherical…
Solutions of macromolecules can undergo liquid-liquid phase separation to form droplets with ultra-low surface tension. Droplets with such low surface tension wet and spread over common surfaces such as test tubes and microscope slides,…
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…
Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently…
The computational modeling of many engineering problems using the Finite Element method involves the modeling of two or more bodies that meet through an interface. The interface can be physical, as in multi-physics and contact problems, or…
The numerical approximation of incompressible fluid-structure interaction problems with Lagrange multiplier is generally based on strongly coupled schemes. This delivers unconditional stability but at the expense of solving a…
The surface tension of interacting polymers in a good solvent is calculated theoretically and by computer simulations for a planar wall geometry and for the insertion of a single colloidal hard-sphere. This is achieved for the planar wall…
Topologies of large deformation Contact-aided Compliant Mechanisms (CCMs), with self and mutual contact, exemplified via path generation applications, are designed using the continuum synthesis approach. Design domains are parameterized…
This paper studies fixed-step convergence of implicit-explicit general linear methods. We focus on a subclass of schemes that is internally consistent, has high stage order, and favorable stability properties. Classical, index-1…
Correctly formulated continuum models for lipid-bilayer membranes present a significant challenge to computational mechanics. In particular, the mid-surface behavior is that of a 2-dimensional fluid, while the membrane resists bending much…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
In J. Sci. Comput., 81: 2188-2212, 2019, we considered a superconvergent hybridizable discontinuous Galerkin (HDG) method, defined on simplicial meshes, for scalar reaction diffusion equations and showed how to define an interpolatory…