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Amyloid filaments are associated with neurodegenerative diseases such as Alzheimer's and Parkinson's. Simplified models of amyloid aggregation are crucial because the original mass-action equations involve numerous variables, complicating…
We present an analysis of a partially directed walk model of a polymer which at one end is tethered to a sticky surface and at the other end is subjected to a pulling force at fixed angle away from the point of tethering. Using the kernel…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
Mapping finite-temperature dynamical phase diagrams of quantum many-body models is a necessary step towards establishing a framework of far-from-equilibrium quantum many-body universality. However, this is quite difficult due, in part, to…
Entropy and free-energy estimation are key in thermodynamic characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific,…
In order to elucidate the correlated motion of atomic electrons, we investigate the attosecond-scale dynamics of their entanglement arising due to nonsequential ionization driven by a strong, linearly-polarized laser field. The calculation…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
Quenching a quantum system involves three basic ingredients: the initial phase, the post-quench target phase, and the non-equilibrium dynamics which carries the information of the former two. Here we propose a dynamical theory to…
We recently used a compact Penning trap to capture and isolate highly-charged ions extracted from an electron beam ion trap (EBIT) at the National Institute of Standards and Technology (NIST). Isolated charge states of highly-stripped argon…
Extreme Ultraviolet (EUV) driven atmospheric escape is a key process in the atmospheric evolution of close-in exoplanets. In many evolutionary models, the energy-limited mass-loss rate with a constant efficiency (typically $\sim10\%$) is…
Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
We propose a new scheme for supplying voltages to the electrodes of microfabricated ion traps, enabling access to a regime in which changes to the trapping potential are made on timescales much shorter than the period of the secular…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
Entropy is a fundamental thermodynamic quantity indicative of the accessible degrees of freedom in a system. While it has been suggested that the entropy of a mesoscopic system can yield nontrivial information on emergence of exotic states,…
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system…
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange…
Polymer translocation experiments typically involve anionic polyelectrolytes such as DNA molecules driven through negatively charged nanopores. Quantitative modelling of polymer capture to the nanopore followed by translocation therefore…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…