306 citations · 358 across the 6 of their papers we have counts for
5 papers · 1 filter
Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents
M. Carrer, T. Skrbic, S. L. Bore +3
We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse grained hybrid particle-field molecular dyna…
Hybrid Particle-Field Molecular Dynamics Under Constant Pressure
Sigbjørn Løland Bore, Hima Bindu Kolli, Antonio De Nicola +4
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant v…
Influence of polymer bidispersity on the effective particle-particle interactions in polymer nanocomposites
Gianmarco Munaò, Antonio De Nicola, Florian Müller-Plathe +3
We investigate the role played by the bidispersity of polymer chains on the local structure and the potential of mean force (PMF) between silica nanoparticles (NPs) in a polystyren…
Molecular Structure and Multi-Body Potential of Mean Force in Silica-Polystyrene Nanocomposites
Gianmarco Munaò, Antonio Pizzirusso, Andreas Kalogirou +4
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and p…
On the calculation of potential of mean force between atomistic nanoparticles
Gianmarco Munaò, Andrea Correa, Antonio Pizzirusso +1
We study the potential of mean force (PMF) between atomistic silica and gold nanoparticles in the vacuum by using molecular dynamics simulations. Such an investigation is devised i…