相关论文: The ICC* Algorithm: A fast way to include dielectr…
Image-based computational fluid dynamics have long played an important role in leveraging knowledge and understanding of several physical phenomena. In particular, probabilistic computational methods have opened the way to modelling the…
Fluid-structure systems occur in a range of scientific and engineering applications. The immersed boundary(IB) method is a widely recognized and effective modeling paradigm for simulating fluid-structure interaction(FSI) in such systems,…
We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the…
Colloids have a striking relevance in a wide spectrum of industrial formulations, spanning from personal care products to protective paints. Their behaviour can be easily influenced by extremely weak forces, which disturb their…
The forces between charged macromolecules, usually given in terms of osmotic pressure, are highly affected by the intervening ionic solution. While in most theoretical studies the solution is treated as a homogeneous structureless…
In this contribution, a finite element scheme to impose mixed boundary conditions without introducing Lagrange multipliers is presented for hyperbolic systems described as port-Hamiltonian systems. The strategy relies on finite element…
The simulation of certain flow problems requires a means for modeling a free fluid surface; examples being viscoelastic die swell or fluid sloshing in tanks. In a finite-element context, this type of problem can, among many other options,…
The paper presents a numerical method for simulating flow and mechanics in fractured rock. The governing equations that couple the effects in the rock mass and in the fractures are obtained using the discrete fracture-matrix approach. The…
The motion of ionic solutes and charged particles under the influence of an electric field and the ensuing hydrodynamic flow of the underlying solvent is ubiquitous in aqueous colloidal suspensions. The physics of such systems is described…
Chemical reactions inside cells are generally considered to happen within fixed-size compartments. Needless to say, cells and their compartments are highly dynamic. Thus, such stringent assumptions may not reflect biochemical reality, and…
This paper explores how to adapt a new dynamical core to enable its use in one-way nested regional weather and climate models, where lateral boundary conditions (LBCs) are provided by a lower-resolution driving model. The dynamical core has…
The Time-dependent Hartree-Fock (TDHF) theory is applied to the study of heavy ion collisions at energies around the Coulomb barrier. The competition between fusion and nucleon transfer mechanisms is investigated. For intermediate mass…
Electrostatic interactions between dielectric objects are complex and of a many-body nature, owing to induced surface bound charge. We present a collection of techniques to simulate dynamical dielectric objects. We calculate the surface…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…
Applying electric fields is an attractive way to control and manipulate single particles or molecules, e.g., in lab-on-a-chip devices. However, the response of nanosize objects in electrolyte solution to external fields is far from trivial.…
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…
Using molecular dynamics simulations we study the slow dynamics of a colloidal fluid annealed within a matrix of obstacles quenched from an equilibrated colloidal fluid. We choose all particles to be of the same size and to interact as hard…
Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a…