Cover Image

Chelation of the mercury ions by polyethyleneimine: Atomistic molecular dynamics study

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Butovych, Halyna, Ilnytskyi, Jaroslav, Lahderanta, Erkki, Patsahan, Taras
Format:	Preprint
Published:	2025
Subjects:	Soft Condensed Matter Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Modeling of polymer-enzyme conjugates formation: Thermodynamic perturbation theory and computer simulations
by: Butovych, Halyna, et al.
Published: (2021)

Coagulation-flocculation process on a lattice: Monte Carlo simulations
by: Blavatska, V., et al.
Published: (2024)

Mapping self-avoiding walk on obstacle-ridden lattice onto chelation of heavy metal ions: Monte Carlo study
by: Blavatska, V., et al.
Published: (2024)

Monte Carlo simulation of selective adsorption in a binary hard-disk mixture on patterned adhesive surfaces
by: Kukarkin, Nazar, et al.
Published: (2026)

Equilibrium Adsorption of Hard Disks on Patterned Adhesive Surfaces: A Monte Carlo Simulation Study
by: Kukarkin, Nazar, et al.
Published: (2026)

Exploring nonlinear ion dynamics in polymer electrolytes from the perspective of hopping models
by: Wettstein, Alina, et al.
Published: (2025)

Behavior of water and aqueous LiCl solutions confined in cylindrical silica pores: A wide temperature range molecular dynamics simulation study
by: Gautam, Siddharth, et al.
Published: (2024)

Mesoscopic modelling of bio-compatible PLGA polymers with coarse-grained molecular dynamics simulations
by: Bellussi, Francesco Maria, et al.
Published: (2024)

Mechanical and thermodynamic routes to the liquid-liquid interfacial tension and mixing free energy by molecular dynamics
by: Ogawa, Rei, et al.
Published: (2024)

Phase behaviour of primitive models of molecular ionic liquids in porous media: effects of cation shape, ion association and disordered confinement
by: Hvozd, T., et al.
Published: (2024)

Pressure dependent structure of neat liquid methanol, CH3OH: molecular dynamics simulations with various united atom type potentials
by: Bakó, Imre, et al.
Published: (2025)

Anti-Coulomb ion-ion interactions: a theoretical and computational study
by: Wills, Alec, et al.
Published: (2024)

Dielectric permittivity of water confined in stacks of charged lipid layers: extracting profiles from molecular dynamics simulations using a modified Poisson-Boltzmann equation
by: Gardré, Ludovic, et al.
Published: (2025)

Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials
by: Omranpour, Amir, et al.
Published: (2024)

A microscopic origin for the breakdown of the Stokes Einstein relation in ion transport
by: Wei, Zhenyu, et al.
Published: (2026)

Free energy, rates, and mechanism of transmembrane dimerization in lipid bilayers from dynamically unbiased molecular dynamics simulations
by: Jackel, Emil, et al.
Published: (2024)

Modeling adsorption processes on the core-shell-like polymer structures: star and comb topologies
by: Blavatska, V., et al.
Published: (2025)

Theory and modeling of molecular modes in the NMR relaxation of fluids
by: Santos, Thiago J. Pinheiro dos, et al.
Published: (2023)

Response of fluorescent molecular rotors in ternary macromolecular mixtures
by: Chi, Mingshan, et al.
Published: (2026)

Hidden long-range correlations in the ion distribution at the graphite / [bmim][NTf$_2$] electrified interface
by: Veloza-Diaz, Diego, et al.
Published: (2025)

Salt Effects on Ionic Conductivity Mechanisms in Ethylene Carbonate Electrolytes: Interplay of Viscosity and Ion-ion Relaxations
by: Teherpuria, Hema, et al.
Published: (2024)

Deep learning of committor for ion dissociation and interpretable analysis of solvent effects using atom-centered symmetry functions
by: Okada, Kenji, et al.
Published: (2025)

Non-ideal mixing of lipids: a molecular dynamics perspective
by: Berezovska, L., et al.
Published: (2024)

Diffusive dynamics of charge regulated macro-ion solutions
by: Zheng, Bin, et al.
Published: (2024)

Coherent X-rays reveal anomalous molecular diffusion and cage effects in crowded protein solutions
by: Girelli, Anita, et al.
Published: (2024)

Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium Molecular Dynamics / Monte Carlo method with ions and solvent exchange
by: Kim, Jeongmin, et al.
Published: (2024)

Structure and dynamics of ionic liquids under shear flow
by: Gholami, Abbas, et al.
Published: (2025)

Accelerating charging dynamics of electric double-layer capacitors
by: Dutta, Megh, et al.
Published: (2026)

Molecular dynamics of ice-active solutions at ice-water interfaces
by: Harless, Benjamin M., et al.
Published: (2025)

Charging dynamics of electric double layer nanocapacitors in mean-field
by: Palaia, Ivan, et al.
Published: (2023)

Active spheres induce Marangoni flows that drive collective dynamics
by: Wittmann, Martin, et al.
Published: (2021)

Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
by: Kojima, Takumi, et al.
Published: (2025)

A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation
by: Matsubara, Yuya, et al.
Published: (2024)

Investigating the roles of hydrophobicity and electrostatics in the particle-scale dynamics and rheology of dense microgel suspensions
by: Chanda, Sayantan, et al.
Published: (2025)

Collective dynamics and elasto-chemical cluster waves in communicating colloids with explicit size response
by: Göth, Nils, et al.
Published: (2024)

Charging dynamics of electric double layer capacitors including beyond-mean-field electrostatic correlations
by: Fertig, David, et al.
Published: (2025)

Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures
by: Shikata, Kokoro, et al.
Published: (2024)

Poisson-Nernst-Planck charging dynamics of an electric double layer capacitor: symmetric and asymmetric binary electrolytes
by: Palaia, Ivan, et al.
Published: (2023)

DFT study of ionic liquids adsorption on circumcoronene shaped graphene
by: Ruzanov, Anton, et al.
Published: (2017)

Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
by: Blazquez, S., et al.
Published: (2024)