Electrophoretic Deposition of Poly(3-decylthiophene) onto Gold-Mounted Cadmium Selenide Nanorods

Abstract

Molecular mechanisms of electrophoretic deposition (EPD) of P3DT poly(3-decylthiophene) molecules onto vertically aligned cadmium selenide arrays have been studied using large-scale, nonequilibrium molecular dynamics (MD), in the absence and presence of static external electric fields. The field application and larger polymer charges accelerated EPD. Placement of multiple polymers at the same lateral displacement from the surface reduced average deposition times due to "crowding", giving monolayer coverage. These findings were used to develop and validate Brownian dynamics simulations of multi-layer polymer EPD in scaled-up systems with larger inter-rod spacings, presenting a generalised picture in qualitative agreement with random sequential adsorption.

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

“…62 Also, after testing and bearing in mind the relative success of the stochastic Andersen thermostat 130 in the Blanco-Auerbach 129 study of zeolites, English and co-workers have applied the stochastic Langevin thermostat 144 in conjunction with static and e/m fields applied to affecting, inter alia, water transport across lipid membranes through carbon nanotubes, [145][146][147] aquaporin, 72,148 as well as nanorod electrophoretic deposition and assembly. [149][150][151] Naturally, the application of time-dependent external fields also raises fundamental questions about the nature of how temperature itself is defined ab origine. The use of a Braga-Travis configurational thermostat is, of course, clearly attractive to obviate undesirable fluctuations thereof from a kinetic definition.…”

Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

“…More recently, a variety of community MD codes have been employed relatively efficiently across one or multiple 1024-node cabs of BG/P, e.g., NAMD [11], with optimisation of code or more efficient mapping of algorithms thereon, especially mapping three-dimensional FFT routines on the BG network topology [12] for (Particle-Particle) Particle-Mesh-Ewald electrostatics. Various applications of massively-parallel MD making use of BG/P have been reported, inter alia the non-equilibrium simulation of electrophoretic deposition of light-conducting polymers onto arrays of nanorods in systems approaching a million atoms in size [13]. In the past year or so, the introduction of the BG/Q architecture to the MD community has allowed for the use of even larger numbers of MPI ranks, with, inter alia, LAMMPS [14] and NAMD [15] being ported and mapped onto this architecture to run relatively efficiently.…”

Electrophoretic Deposition of Tin Sulfide Nanocubes as High‐Performance Lithium‐Ion Battery Anodes

“…A number of deposition methods are possible, including self-assembly [13,14] and more notably EPD, in which nanoparticles dispersed in a solvent are driven to, and assembled at, the current collector by an applied electric field. [15][16][17][18][19][20][21][22][23] Although not widely studied in nanostructured battery anode fabrication, this method is particularly advantageous in terms of enhanced film densification, conductivity and adhesion, while eliminating the need for binder and conductive additives which reduce active mass. [24][25][26][27][28] Crucially, EPD also enables uniform deposition onto 3-D current collectors, [21] which provide reduced Li + diffusion lengths, [29,30] enhanced conductivity and better expansion accommodation than their 2-D counterparts.…”

“…Typically, battery anodes consisting of films of nanoparticles are fabricated by the initial synthesis of nanoparticles followed by deposition onto a suitable current collector. A number of deposition methods are possible, including self‐assembly and more notably EPD, in which nanoparticles dispersed in a solvent are driven to, and assembled at, the current collector by an applied electric field . Although not widely studied in nanostructured battery anode fabrication, this method is particularly advantageous in terms of enhanced film densification, conductivity and adhesion, while eliminating the need for binder and conductive additives which reduce active mass .…”