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Title: Modeling and simulation of soft-particle colloids under dynamic environmental gradients.

Abstract

Controlled assembly in soft-particle colloidal suspensions is a technology poised to advance manufacturing methods for nano-scale templating, coating, and bio-conjugate devices. Applications for soft-particle colloids include photovoltaics, nanoelectronics, functionalized thin-film coatings, and a wide range of bio-conjugate devices such as sensors, assays, and bio-fuel cells. This presentation covers the topics of modeling and simulation of soft-particle colloidal systems over dewetting, evaporation, and irradiation gradients, including deposition of particles to surfaces. By tuning particle/solvent and environmental parameters, we transition from the regime of self-assembly to that of controlled assembly, and enable finer resolution of features at both the nano-scale and meso-scale. We report models of interparticle potentials and order parametrization techniques including results from simulations of colloids utilizing soft-particle field potentials. Using LAMMPS (Large-Scale Atomic/Molecular Massively Parallel Simulator), we demonstrate effects of volume fraction, shear and drag profiles, adsorbed and bulk polymer parameters, solvent chi parameter, and deposition profiles. Results are compared to theoretical models and correlation to TEM images from soft-particle irradiation experiments.

Authors:
; ; ;
Publication Date:
Research Org.:
Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1024443
Report Number(s):
SAND2010-6065C
TRN: US201119%%376
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: Proposed for presentation at the 15th Conference of the International Society of Coating Science and Technology held September 13-15, 2010 in Minneapolis, MN.
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; COATINGS; COLLOIDS; DEPOSITION; EVAPORATION; IRRADIATION; MANUFACTURING; POLYMERS; RESOLUTION; SENSORS; SHEAR; SIMULATION; SOLVENTS; TUNING

Citation Formats

Schunk, Peter Randall, Xiong, Shisheng, Brinker, C Jeffrey, and Molecke, Ryan A. Modeling and simulation of soft-particle colloids under dynamic environmental gradients.. United States: N. p., 2010. Web.
Schunk, Peter Randall, Xiong, Shisheng, Brinker, C Jeffrey, & Molecke, Ryan A. Modeling and simulation of soft-particle colloids under dynamic environmental gradients.. United States.
Schunk, Peter Randall, Xiong, Shisheng, Brinker, C Jeffrey, and Molecke, Ryan A. 2010. "Modeling and simulation of soft-particle colloids under dynamic environmental gradients.". United States.
@article{osti_1024443,
title = {Modeling and simulation of soft-particle colloids under dynamic environmental gradients.},
author = {Schunk, Peter Randall and Xiong, Shisheng and Brinker, C Jeffrey and Molecke, Ryan A},
abstractNote = {Controlled assembly in soft-particle colloidal suspensions is a technology poised to advance manufacturing methods for nano-scale templating, coating, and bio-conjugate devices. Applications for soft-particle colloids include photovoltaics, nanoelectronics, functionalized thin-film coatings, and a wide range of bio-conjugate devices such as sensors, assays, and bio-fuel cells. This presentation covers the topics of modeling and simulation of soft-particle colloidal systems over dewetting, evaporation, and irradiation gradients, including deposition of particles to surfaces. By tuning particle/solvent and environmental parameters, we transition from the regime of self-assembly to that of controlled assembly, and enable finer resolution of features at both the nano-scale and meso-scale. We report models of interparticle potentials and order parametrization techniques including results from simulations of colloids utilizing soft-particle field potentials. Using LAMMPS (Large-Scale Atomic/Molecular Massively Parallel Simulator), we demonstrate effects of volume fraction, shear and drag profiles, adsorbed and bulk polymer parameters, solvent chi parameter, and deposition profiles. Results are compared to theoretical models and correlation to TEM images from soft-particle irradiation experiments.},
doi = {},
url = {https://www.osti.gov/biblio/1024443}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Sep 01 00:00:00 EDT 2010},
month = {Wed Sep 01 00:00:00 EDT 2010}
}

Conference:
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