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Full-Text Articles in Biomedical Engineering and Bioengineering

Molecular Dynamics Simulation Of Fractal Aggregate Diffusion, Gaurav Pranami, Monica H. Lamm, R. Dennis Vigil Nov 2010

Molecular Dynamics Simulation Of Fractal Aggregate Diffusion, Gaurav Pranami, Monica H. Lamm, R. Dennis Vigil

Monica H. Lamm

The diffusion of fractal aggregates constructed with the method by Thouy and Jullien [J. Phys. A 27, 2953 (1994)] comprised of Np spherical primary particles was studied as a function of the aggregate mass and fractal dimension using molecular dynamics simulations. It is shown that finite-size effects have a strong impact on the apparent value of the diffusion coefficient (D), but these can be corrected by carrying out simulations using different simulation box sizes. Specifically, the diffusion coefficient is inversely proportional to the length of a cubic simulation box, and the constant of proportionality appears to be independent of the ...


Biomolecule-Directed Assembly Of Nanoscale Building Blocks Studied Via Lattice Monte Carlo Simulation, Ting Chen, Monica H. Lamm, Sharon C. Glotzer Dec 2003

Biomolecule-Directed Assembly Of Nanoscale Building Blocks Studied Via Lattice Monte Carlo Simulation, Ting Chen, Monica H. Lamm, Sharon C. Glotzer

Monica H. Lamm

We perform lattice Monte Carlo simulations to study the self-assembly of functionalized inorganic nanoscale building blocks using recognitive biomolecule linkers. We develop a minimal coarse-grained lattice model for the nanoscale building block (NBB) and the recognitive linkers. Using this model, we explore the influence of the size ratio of linker length to NBB diameter on the assembly process and the structural properties of the resulting aggregates, including the spatial distribution of NBBs and aggregate topology. We find the constant-kernel Smoluchowski theory of diffusion-limited cluster–cluster aggregation describes the aggregation kinetics for certain size ratios.


Solid–Liquid Phase Equilibrium For Binary Lennard-Jones Mixtures, Monica H. Lamm, Carol K. Hall Dec 1998

Solid–Liquid Phase Equilibrium For Binary Lennard-Jones Mixtures, Monica H. Lamm, Carol K. Hall

Monica H. Lamm

Solid–liquid phase diagrams are calculated for binary mixtures of Lennard-Jones spheres using Monte Carlo simulation and the Gibbs–Duhem integration technique of Kofke. We calculate solid–liquid phase diagrams for the model Lennard-Jones mixtures: argon–methane, krypton–methane, and argon–krypton, and compare our simulation results with experimental data and with Cottin and Monson’s recent cell theory predictions. The Lennard-Jones model simulation results and the cell theory predictions show qualitative agreement with the experimental phase diagrams. One of the mixtures, argon–krypton, has a different phase diagram than its hard-sphere counterpart, suggesting that attractive interactions are an important ...