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First-principles flocculation as the key to low energy algal biofuels processing

Hewson, John C.; Mondy, L.A.; Murton, Jaclyn K.; O'Hern, Timothy J.; Parchert, Kylea J.; Pohl, Phillip I.; Williams, Cecelia V.; Wyatt, Nicholas B.; Barringer, David A.; Pierce, Flint P.; Brady, Patrick V.; Dwyer, Brian P.; Grillet, Anne M.; Hankins, M.G.; Hughes, Lindsey G.; Lechman, Jeremy B.

This document summarizes a three year Laboratory Directed Research and Development (LDRD) program effort to improve our understanding of algal flocculation with a key to overcoming harvesting as a techno-economic barrier to algal biofuels. Flocculation is limited by the concentrations of deprotonated functional groups on the algal cell surface. Favorable charged groups on the surfaces of precipitates that form in solution and the interaction of both with ions in the water can favor flocculation. Measurements of algae cell-surface functional groups are reported and related to the quantity of flocculant required. Deprotonation of surface groups and complexation of surface groups with ions from the growth media are predicted in the context of PHREEQC. The understanding of surface chemistry is linked to boundaries of effective flocculation. We show that the phase-space of effective flocculation can be expanded by more frequent alga-alga or floc-floc collisions. The collision frequency is dependent on the floc structure, described in the fractal sense. The fractal floc structure is shown to depend on the rate of shear mixing. We present both experimental measurements of the floc structure variation and simulations using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). Both show a densification of the flocs with increasing shear. The LAMMPS results show a combined change in the fractal dimension and a change in the coordination number leading to stronger flocs.

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TYPE SAND Report YEAR 2012
OSTIDOI

Flocculation of model algae under shear

Lechman, Jeremy B.

We present results of molecular dynamics simulations of the flocculation of model algae particles under shear. We study the evolution of the cluster size distribution as well as the steady-state distribution as a function of shear rates and algae interaction parameters. Algal interactions are modeled through a DLVO-type potential, a combination of a HS colloid potential (Everaers) and a yukawa/colloid electrostatic potential. The effect of hydrodynamic interactions on aggregation is explored. Cluster strucuture is determined from the algae-algae radial distribution function as well as the structure factor. DLVO parameters including size, salt concentration, surface potential, initial volume fraction, etc. are varied to model different species of algae under a variety of environmental conditions.

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TYPE Conference YEAR 2010
OSTI

Aerosol cluster impact and break-up : model and implementation

Lechman, Jeremy B.

In this report a model for simulating aerosol cluster impact with rigid walls is presented. The model is based on JKR adhesion theory and is implemented as an enhancement to the granular (DEM) package within the LAMMPS code. The theory behind the model is outlined and preliminary results are shown. Modeling the interactions of small particles is relevant to a number of applications (e.g., soils, powders, colloidal suspensions, etc.). Modeling the behavior of aerosol particles during agglomeration and cluster dynamics upon impact with a wall is of particular interest. In this report we describe preliminary efforts to develop and implement physical models for aerosol particle interactions. Future work will consist of deploying these models to simulate aerosol cluster behavior upon impact with a rigid wall for the purpose of developing relationships for impact speed and probability of stick/bounce/break-up as well as to assess the distribution of cluster sizes if break-up occurs. These relationships will be developed consistent with the need for inputs into system-level codes. Section 2 gives background and details on the physical model as well as implementations issues. Section 3 presents some preliminary results which lead to discussion in Section 4 of future plans.

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TYPE SAND Report YEAR 2010
OSTIDOI

Drying/self-assembly of nanoparticle suspensions

Grest, Gary S.; Cheng, Shengfeng C.; Lechman, Jeremy B.; Plimpton, Steven J.

The most feasible way to disperse particles in a bulk material or control their packing at a substrate is through fluidization in a carrier that can be processed with well-known techniques such as spin, drip and spray coating, fiber drawing, and casting. The next stage in the processing is often solidification involving drying by solvent evaporation. While there has been significant progress in the past few years in developing discrete element numerical methods to model dense nanoparticle dispersion/suspension rheology which properly treat the hydrodynamic interactions of the solvent, these methods cannot at present account for the volume reduction of the suspension due to solvent evaporation. As part of LDRD project FY-101285 we have developed and implemented methods in the current suite of discrete element methods to remove solvent particles and volume, and hence solvent mass from the liquid/vapor interface of a suspension to account for volume reduction (solvent drying) effects. To validate the methods large scale molecular dynamics simulations have been carried out to follow the evaporation process at the microscopic scale.

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TYPE SAND Report YEAR 2010
OSTIDOI
Results 101–125 of 163
Results 101–125 of 163