Related papers: Coarse-Grained Molecular Simulation of Extracellul…
Synthetic electrocardiogram generation serves medical AI applications requiring privacy-preserving data sharing and training dataset augmentation. Current diffusion-based methods achieve high generation quality but require hundreds of…
Early detection of cancer is essential for timely diagnosis and improved patient outcomes. Among emerging technologies, intra-body nanoscale communication offers an innovative solution to identify molecular cues within the human…
Electrogenerated gas nanobubbles strongly influence the performance of electrochemical energy-conversion systems, yet their nucleation and early evolution remain poorly understood due to limitations of existing experimental and…
Energy harvesting from evaporation has become a hot topic in the last couple of years. Researchers have speculated on several possible mechanisms. Electrokinetic energy conversion is the least hypothetical one. The basics of pressure-driven…
Possible mechanisms of overlimiting current in unsupported electrolytes, exceeding diffusion limitation, have been intensely studied for their fundamental significance and applications to desalination, separations, sensing, and energy…
A stochastic model for the dynamics of enzymatic catalysis in explicit, effective solvents under physiological conditions is presented. Analytically-computed first passage time densities of a diffusing particle in a spherical shell with…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
Monte Carlo statistical ray-tracing methods are commonly employed to simulate carrier transport in nanostructured materials. In the case of a large degree of nanostructuring and under linear response (small driving fields), these…
High-fidelity analysis of translocating biomolecules through nanopores demands shortening the nanocapillary length to a minimal value. Existing nanopores and capillaries, however, inherit a finite length from the parent membranes. Here, we…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
This work describes through semiclassical Boltzmann transport theory and simulation a novel nanostructured material design that can lead to unprecedentedly high thermoelectric power factors, with improvements of more than an order of…
Electroosmosis is a fascinating effect where liquid motion is induced by an applied electric field. Counter ions accumulate in the vicinity of charged surfaces, triggering a coupling between liquid mass transport and external electric…
Cells frequently employ extracellular vesicles, or exosomes, to signal across long distances and coordinate collective actions. Exosomes diffuse slowly, can be actively degraded, and contain stochastic amounts of molecular cargo. These…
Understanding the ultra-fast transport properties of hot charge carriers is of significant importance both fundamentally and technically in applications like solar cells and transistors. However, direct measurement of charge transport at…
The self-assembly of copolymeric vesicles and micelles in micromixers is studied by External Potential Dynamics (EPD) simulations -- a dynamic density functional approach that explicitly accounts for the polymer architecture both at the…
Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…
The modelling of electrokinetic flows is a critical aspect spanning many industrial applications and research fields. This has introduced great demand in flexible numerical solvers to describe these flows. The underlying phenomena are…