Related papers: The Electrostatic Persistence Length Calculated fr…
Antiferromagnetic Heisenberg spin chains with various spin values ($S=1/2,1,3/2,2,5/2$) are studied numerically with the quantum Monte Carlo method. Effective spin $S$ chains are realized by ferromagnetically coupling $n=2S$…
This paper builds on two previous works, Lindgren et al. J. Comp. Phys. 371, 712-731 (2018) and Quan et al. arXiv:1807.05384 (2018), to devise a new method to solve the problem of calculating electrostatic interactions in a system composed…
We predict the nature (attractive or repulsive) and range (exponentially screened or long-range power law) of the electrostatic interactions of oppositely charged and planar plates as a function of the salt concentration and surface charge…
We present a theory for the equilibrium structure of polyelectrolyte solutions. The main element is a simple, new optimization scheme that allows theories such as the random phase approximation (RPA) to handle the harsh repulsive forces…
Experiments on quasi-one-dimensional systems such as quantum wires and metallic chains on surfaces suggest the existence of electron-electron interactions of substantial range and hence physics beyond the Hubbard model. We therefore…
While kinetic Monte Carlo simulations can provide long-time simulations of the dynamics of physical and chemical systems, it is not yet possible in general to identify the inverse Monte Carlo attempt frequency with a physical timescale.…
The interplay of topological constraints, excluded volume interactions, persistence length and dynamical entanglement length in solutions and melts of linear chains and ring polymers is investigated by means of kinetic Monte Carlo…
Finding a theoretical formula for the persistence length of polyelectrolytes for the whole experimental range of salt concentration is a long standing challenge. Using the Tethered Particle Motion technique, the double-stranded DNA…
Nonlinear elastic responses of short and stiff polyelectrolytes are investigated by dynamic simulations on a single molecule level. When a polyelectrolyte condensate undergoes a mechanical unfolding, two types of force-extension curves,…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
Nucleic acids are negatively charged macromolecules and their structure properties are strongly coupled to metal ions in solutions. In this paper, the salt effects on the flexibility of single stranded (ss) nucleic acid chain ranging from…
We use coarse-grained Monte Carlo simulations to study the elastic properties of charged membranes in solutions of monovalent and pentavalent counterions. The simulation results of the two cases reveal trends opposite to each other. The…
The electrostatic potential in the neighborhood of a biomolecule can be computed thanks to the non-linear divergence-form elliptic Poisson-Boltzmann PDE. Dedicated Monte-Carlo methods have been developed to solve its linearized version (see…
A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate…
By resorting to the thick-chain model we discuss how the stretching response of a polymer is influenced by the self-avoidance entailed by its finite thickness. The characterization of the force versus extension curve for a thick chain is…
In this dissertation we analyzed the double-layer force interaction between two dielectric charged colloidal spheres of different radii immersed in a solution of ions in water and in thermal equilibrium. In the limit of low electrostatic…
My means of extensive Monte Carlo simulations the mean radius of gyration and the end-to-end distance are calculated for a single chain in a solvent over a broad range of volume fractions, pressures and temperatures. Our results indicate…
We perform Monte Carlo simulations to study the elastic properties of the helix-coil worm-like chain model of alpha-helical polypeptides. In this model the secondary structure enters as a scalar (Ising like) variable that controls the local…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
Metastable structures in macromolecular and colloidal systems are non-equilibrium states that often have long lifetimes and cause difficulties in simulating equilibrium. In order to escape from the long-lived metastable states, we propose a…