Related papers: Exploring Solute-Defect Interactions in Nanosized …
Recent studies suggest that cosolute mixtures may exert significant non-additive effects upon protein stability. The corresponding liquid-vapor interfaces may provide useful insight into these non-additive effects. Accordingly, in this work…
First, a meshless simulation method is presented for multiphase fluid-particle flows with a two-way coupled Smoothed Particle Hydrodynamics (SPH) for the fluid and the Discrete Element Method (DEM) for the solid phase. The unresolved fluid…
Palladium is an ideal system for understanding the behavior of hydrogen in metals. In Pd, H is located both in octahedral sites and in dislocation cores, which act as nanoscale H traps and form Cottrell atmospheres. Adjacent to a…
Droplet-based interphase synthesis provides means to produce nanoparticles with low polydispersity by controlling mass transport through droplet dynamics. An experimentally validated model, based on coupled computational fluid dynamics with…
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
The multicomponent oxide solid solution is a versatile platform to tune the delicate balance between competing spin, charge, orbital, and lattice degrees of freedom for materials design and discovery. The development of compositionally…
We study the distribution of colloidal particles confined in drying spherical droplets using both dynamic density functional theory (DDFT) and particle-based simulations. In particular, we focus on the advection-dominated regime typical of…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
In this study, we extend the HAL QCD method to a case where a total momentum of a two-particle system is non-zero and apply it to the $I=2$ S-wave $\pi\pi$ scattering in order to confirm its validity. We derive a fundamental relation of an…
Modeling dispersed solid phases in fluids still represents a computational challenge when considering a small-scale coupling in wide systems, such as the atmosphere or industrial processes at high Reynolds numbers. A numerical method is…
We use lattice Boltzmann simulations, in conjunction with Ewald summation methods, to investigate the role of hydrodynamic interactions in colloidal suspensions of dipolar particles, such as ferrofluids. Our work addresses volume fractions…
Much of our knowledge about dynamics and functionality of molecular systems has been achieved with femtosecond time-resolved spectroscopy. Despite extensive technical developments over the past decades, some classes of systems have eluded…
Compared to smooth surfaces, droplet spreading on porous surfaces is more complex and has relevance in many engineering applications. In this work, we investigate the infiltration dynamics of molten sand droplets on structured porous…
Modal decomposition techniques are important tools for the analysis of unsteady flows and, in order to provide meaningful insights with respect to coherent structures and their characteristic frequencies, the modes must possess a robust…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
Extended-MHD modeling of DIII-D tokamak [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] quiescent H-mode (QH-mode) discharges with nonlinear NIMROD [C. R. Sovinec et al., J. Comput. Phys. 195, 355 (2004)] simulations saturates into a turbulent…
The presence of atomic-scale defects at multilayer interfaces significantly degrades performance in CdTe-based photovoltaic technologies. The ability to accurately predict and understand defect formation mechanisms during overlayer growth…
The motion of three-phase contact lines is one of the most relevant research topics of micro- and nano-fluidics. According to many hydrodynamic and molecular models, the dynamics of contact lines is assumed overdamped and dominated by…