2.5k citations · 4.8k across the 10 of their papers we have counts for
10 papers
PolyRapid: Automated High-Throughput Screening of Polymers Using a Computational Workflow
Lois Smith, Samuel Ericson, Vittoria Fantauzzo +3
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the…
Evaluation of methods for the determination of tortuosity of Li-ion battery separators
Wei Sun, Q. M. Li, Ping Xiao +1
The porosities and tortuosities are commonly utilized to characterize the microstructure of a Li-ion battery's separator and are adopted as key input parameters in advanced battery…
Constant Chemical Potential-Quantum Mechanical-Molecular Dynamics simulations of the Graphene-electrolyte double layer
Nicodemo Di Pasquale, Aaron R. Finney, Joshua Elliott +2
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (CMD), combined with QMMD calc…
Wettability of graphite under 2D confinement
Zixuan Wei, Mara Chiricotto, Joshua D. Elliott +2
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous implications for liquid transport properties. Here using molecular dynamics, we investigate graph…
Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations
Joshua D. Elliott, Mara Chiricotto, Alessandro Troisi +1
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we p…
A QM/MD coupling method to model the ion-induced polarization of graphene
Joshua D Elliott, Alessandro Troisi, Paola Carbone
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The…
Semantic interoperability and characterization of data provenance in computational molecular engineering
M. T. Horsch, C. Niethammer, G. Boccardo +11
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engin…
Tuneable Sieving of Ions Using Graphene Oxide Membranes
J. Abraham, K. S. Vasu, C. D. Williams +10
Graphene oxide membranes show exceptional molecular permeation properties, with a promise for many applications. However, their use in ion sieving and desalination technologies is…
Van der Waals pressure and its effect on trapped interlayer molecules
K. S. Vasu, E. Prestat, J. Abraham +9
Van der Waals assembly of two-dimensional (2D) crystals continue attract intense interest due to the prospect of designing novel materials with on-demand properties. One of the uni…
Precise and ultrafast molecular sieving through graphene oxide membranes
R. K. Joshi, P. Carbone, F. C. Wang +6
There has been intense interest in filtration and separation properties of graphene-based materials that can have well-defined nanometer pores and exhibit low frictional water flow…