Performance of mesoscale modeling methods for predicting microstructure, mobility and rheology of charged suspensions.

Conference · Tue Jun 01 04:00:00 EDT 2010

OSTI ID:1020397

Pierce, Flint; Grillet, Anne Mary; Grest, Gary Stephen; Lechman, Jeremy B; Plimpton, Steven James; in't Veld, Pieter J ^[1]; Schunk, Peter Randall; Heine, D R ^[2]; Stoltz, C ^[3]; Weiss, Horst ^[1]; Jendrejack, R ^[4]; Petersen, Matthew K

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1. BASF Corporation Ludwigshafen, Germany
2. Corning, Inc. Corning, NY
3. Procter and Gamble Co. West Chester, OH
4. 3M Corporation St. Paul, MN

In this presentation we examine the accuracy and performance of a suite of discrete-element-modeling approaches to predicting equilibrium and dynamic rheological properties of polystyrene suspensions. What distinguishes each approach presented is the methodology of handling the solvent hydrodynamics. Specifically, we compare stochastic rotation dynamics (SRD), fast lubrication dynamics (FLD) and dissipative particle dynamics (DPD). Method-to-method comparisons are made as well as comparisons with experimental data. Quantities examined are equilibrium structure properties (e.g. pair-distribution function), equilibrium dynamic properties (e.g. short- and long-time diffusivities), and dynamic response (e.g. steady shear viscosity). In all approaches we deploy the DLVO potential for colloid-colloid interactions. Comparisons are made over a range of volume fractions and salt concentrations. Our results reveal the utility of such methods for long-time diffusivity prediction can be dubious in certain ranges of volume fraction, and other discoveries regarding the best formulation to use in predicting rheological response.

• Research Organization: Sandia National Laboratories
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1020397
• Report Number(s): SAND2010-4120C
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS
ACCURACY
FORECASTING
HYDRODYNAMICS
LUBRICATION
MICROSTRUCTURE
PERFORMANCE
POLYSTYRENE
RHEOLOGY
ROTATION
SHEAR
SIMULATION
SOLVENTS
VISCOSITY