687 citations · 808 across the 7 of their papers we have counts for
8 papers
Electric field effects on electrolytes near rough dielectric surfaces by GPU-accelerated code
Isaac Smith, Nicholas Pogharian, Francisco J. Solis +2
Dielectric interfaces are ubiquitous in manufactured and natural systems, such as iontronic devices, supercapacitors, and living cells. These, often rough, dielectric surfaces host…
PySAGES: flexible, advanced sampling methods accelerated with GPUs
Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus +11
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced…
Non-Reciprocal Interactions Induced by Water in Confinement
Felipe Jimenez-Angeles, Katherine J. Harmon, Trung Dac Nguyen +2
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multipl…
Manipulation of confined polyelectrolyte conformations through dielectric mismatch
Trung Dac Nguyen, Monica Olvera de la Cruz
We demonstrate that a highly charged polyelectrolyte confined in a spherical cavity undergoes reversible transformations between amorphous conformations to a four-fold symmetry mor…
Control of Ionic Mobility via Charge Size Asymmetry in Random Ionomers
Boran Ma, Trung Dac Nguyen, Monica Olvera de la Cruz
Solid polymer electrolytes are considered a promising alternative to traditional liquid electrolytes in energy storage applications because of their good mechanical properties, and…
Polyelectrolyte solution under spatial and dielectric confinement
Debarshee Bagchi, Trung Dac Nguyen, Monica Olvera de la Cruz
Polyelectrolytes under confinement are crucial for energy storage and for understanding biomolecular functions. Using molecular dynamics simulations, we analyze a polyelectrolyte s…
Multicanonical Monte Carlo Ensemble Growth Algorithm
Graziano Vernizzi, Trung Dac Nguyen, Henri Orland +1
We present a novel Ensemble Monte Carlo Growth method to sample the equilibrium thermodynamic properties of random chains. The method is based on the multicanonical technique of co…
Strong scaling of general-purpose molecular dynamics simulations on GPUs
Jens Glaser, Trung Dac Nguyen, Joshua A. Anderson +5
We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer, arXiv:1308.55…