149 citations · 508 across the 11 of their papers we have counts for
11 papers
Reverse non-equilibrium molecular dynamics simulations of a melt of Kremer-Grest type model under fast shear
Tatsuma Oishi, Yusuke Koide, Takato Ishida +3
Although the reverse non-equilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for th…
Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation
Sree Harsha Bhimineni, Tianhang Zhou, Saeed Mahmoodpour +5
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of sal…
Suppressing the Rebound of Impacting Droplets from Solvophobic Surfaces by Polymer Additives: Polymer Adsorption and Molecular Mechanisms
Eunsang Lee, Hari Krishna Chilukoti, Florian Müller-Plathe
A liquid droplet impacting on a solvophobic surface normally rebounds. The rebound is suppressed by a small amount of dissolved polymer. In this work, using multi-body dissipative…
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…
Deriving effective mesoscale potentials from atomistic simulations
Dirk Reith, Mathias Puetz, Florian Mueller-Plathe
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the di…