43 citations · 45 across the 4 of their papers we have counts for
5 papers
Unwrapping NPT simulations to calculate diffusion coefficients
Jakob Tómas Bullerjahn, Sören von Bülow, Maziar Heidari +2
In molecular dynamics simulations in the NPT ensemble at constant pressure, the size and shape of the periodic simulation box fluctuate with time. For particle images far from the…
Mechanical activation of reversible bonds by low amplitude high frequencies excitations
Maziar Heidari, Théophile Gaichies, Ludwik Leibler +1
Reversible covalent or supramolecular bonds play an important role in materials science and in biological systems. The equilibrium between open and closed bonds and the association…
Open-Boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
Maziar Heidari, Kurt Kremer, Ramin Golestanian +2
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical po…
Spatially Resolved Thermodynamic Integration: An Efficient Method to Compute Chemical Potentials of Dense Fluids
Maziar Heidari, Kurt Kremer, Robinson Cortes-Huerto +1
Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this pro…
Confinement dynamics of a semiflexible chain inside nano-spheres
Arman Fathizadeh, Maziar Heidari, Behrouz Eslami-Mossallam +1
We study the conformations of a semiflexible chain, confined in nano-scaled spherical cavities, under two distinct processes of confinement. Radial contraction and packaging are em…