Related papers: Adaptive resolution molecular dynamics simulation …

The mixing problem is classically encountered in the study of differential equations applied to fluid dynamics. An understanding of fluid movement under constraints is particularly important in the field of medicine as many therapeutics and…

Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…

We introduce adaptive particle refinement for compressible smoothed particle hydrodynamics (SPH). SPH calculations have the natural advantage that resolution follows mass, but this is not always optimal. Our implementation allows the user…

Fluid transport across nanometric channels induced by electric, pressure and concentration gradients is ubiquitous in biological systems and fosters various applications. In this context, computer simulation setups with well-defined…

The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has been a tremendous growth in the use of data-driven approaches…

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…

Customization techniques for text-to-image models have paved the way for a wide range of previously unattainable applications, enabling the generation of specific concepts across diverse contexts and styles. While existing methods…

We present a novel up-resing technique for generating high-resolution liquids based on scene flow estimation using deep neural networks. Our approach infers and synthesizes small- and large-scale details solely from a low-resolution…

Aqueous solutions of rare gases are studied by computer simulation employing a polarizable potential for both water and solutes. The use of a polarizable potential allows to study the systems from ambient to supercritical conditions for…

The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…

The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows one to treat a molecular system with different levels of resolution depending on the location of the molecules. The construction of a Hamiltonian based on the this idea…

We present a versatile open-source pipeline for simulating inhomogeneous reaction-diffusion processes in highly resolved, image-based geometries of porous media with reactive boundaries. Resolving realistic pore-scale geometries in…

Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…

Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…

We extend replica exchange simulation in two ways, and apply our approaches to biomolecules. The first generalization permits exchange simulation between models of differing resolution -- i.e., between detailed and coarse-grained models.…

Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…

Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…

We describe a novel adaptive ray tracing scheme to solve the equation of radiative transfer around point sources in hydrodynamical simulations. The angular resolution adapts to the local hydrodynamical resolution and hence is of use for…

We propose an adaptive form of frameless rendering with the potential to dramatically increase rendering speed over conventional interactive rendering approaches. Without the rigid sampling patterns of framed renderers, sampling and…

The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…