Related papers: Simulation of weak polyelectrolytes: A comparison …
Hydrogen is vital for sectors like chemicals and others, driven by the need to reduce carbon emissions. Proton Electrolyte Membrane Water Electrolysis (PEMWE) is a key technology for the production of green hydrogen under fluctuating…
The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or their complexes, are strongly influenced by protonation changes of their typically many titratable groups, which explains their pH sensitivity. In turn,…
In the laser --- electron beam head-on interaction electron energy can decrease due to radiation reaction, i.e. emission of photons. For 10--100~fs laser pulses and for the laser field strength up to the pair photoproduction threshold, it…
A new class of implicit-explicit (IMEX) methods combined with a p-adaptive mixed finite element formulation is proposed to simulate the diffusion of reacting species. Hierarchical polynomial functions are used to construct an…
Starting with a model Hamiltonian, we study using the uniform expansion method conformational behavior of polyelectrolytes in the presence and absence of salt. The uniform expansion method yields all the important local length scales in the…
This work presents a polyelectrolyte (PE) model based on a freely jointed chain (FJC) in which the beads are ionizable and the bonds are rigid. Electrostatic interactions considered are of the short range type up to next-nearest neighbours…
The relevance of equilibrium in a multifragmentation reaction of very central $^{40}Ca+^{40}Ca$ collisions at 35 MeV/nucleon is investigated by using simulations of Antisymmetrized Molecular Dynamics (AMD). Two types of ensembles are…
We introduce a generalized non-uniform mean-field formalism to describe the dissociation of weak rod-like polyelectrolytes (PEs). Our approach allows for two-sublattice symmetry breaking which in titration curves is associated with a…
Low energy antiprotons offer excellent opportunities to study properties of fundamental forces and symmetries in nature. Experiments with them can contribute substantially to deepen our fundamental knowledge in atomic, nuclear and particle…
In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full enumeration of the configuration space result in exponential…
We discuss recent investigations of the interaction of polyelectrolytes with proteins. In particular, we review our recent studies on the interaction of simple proteins such as human serum albumin (HSA) or lysozyme with linear…
Path integral Monte Carlo simulations are applied to study dense atomic hydrogen in the regime where the protons form a Wigner crystal. The interaction of the protons with the degenerate electron gas is modeled by Thomas-Fermi screening,…
When a chromophore interacts with titrable molecular sites, the modeling of its photophysical properties requires to take into account all their possible protonation states. We have developed a multi-scale protocol, based on constant-pH…
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature…
We study resonant optical excitations of strongly-interacting Rydberg states of atoms in the presence of relaxations. We employ the quantum stochastic (Monte Carlo) wavefunctions to simulate the dissipative dynamics of tens of atoms in…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) in the high-temperature regime, $8\leq\theta=k_\textnormal{B}T/E_\textnormal{F}\leq128$. This allows us to study the…
Here we focus on the challenge of verifying the correctness of molecular implementations of abstract chemical reaction networks, where operation in a well-mixed "soup" of molecules is stochastic, asynchronous, concurrent, and often involves…
The modern theory of rare events is grounded in near equilibrium ideas, however many systems of modern interest are sufficiently far from equilibrium that traditional approaches do not apply. Using the recently developed variational path…
Using a random-matrix approach and Monte-Carlo simulations, we generate scattering matrices and cross sections for compound-nucleus reactions. In the absence of direct reactions we compare the average cross sections with the analytic…
We suggest to augment standard isoelectronic focusing for separation of proteins in a gradient of pH by a similar focusing in the presence of a strongly charged polyelectrolyte (PE). Proteins which have the same isoelectric point but…