Michael Nayhouse

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Via dissipative particle dynamics (DPD), we simulate the self-assembly of end-functionalized, amphiphilic nanotubes and lipids in a hydrophilic solvent. Each nanotube encompasses a hydrophobic stalk and two hydrophilic ends, which are functionalized with end-tethered chains. With a relatively low number of the nanotubes in solution, the components(More)
In this work, the modeling and control of a batch crystallization process used to produce tetragonal hen egg white lysozyme crystals are studied. Two processes are considered, crystal nucleation and growth. Crystal nucleation rates are obtained from previous experiments. The growth of each crystal progresses via kinetic Monte Carlo simulations comprising of(More)
Despite recent advances, precise simulation of freezing transitions continues to be a challenging task. In this work, a simulation method for fluid-solid transitions is developed. The method is based on a modification of the constrained cell model which was proposed by Hoover and Ree [J. Chem. Phys. 47, 4873 (1967)]. In the constrained cell model, each(More)
In this work, a continuous crystallization process with a fines trap is modeled in an effort to produce tetragonal hen-egg-white (HEW) lysozyme crystals with a desired shape distribution. The crystal shape of tetragonal lysozyme crystals is defined by the aspect ratio of the crystal heights in the direction of the (110) and (101) faces. A kinetic Monte(More)
A simulation method for fluid-solid transitions, which is based on a modification of the constrained cell model of Hoover and Ree, is developed and tested on a system of hard spheres. In the fully occupied constrained cell model, each particle is confined in its own Wigner-Seitz cell. Constant-pressure simulations of the constrained cell model for a system(More)
This work proposes a multiscale modeling and operation framework for plasma-enhanced chemical vapor deposition (PECVD) of thin film silicon solar cells with uniform thickness and film surface microstructure that optimizes light trapping. Specifically, we focus on a single-wafer parallel-electrode PECVD process with showerhead arrangement and develop a(More)
In this paper, we focus on a batch protein crystallization process used to produce tetragonal hen egg white lysozyme crystals and present a comparative study of the performance of a model predictive control (MPC) strategy formulated to account for crystal shape and size distribution with conventional operating strategies used in industry, namely, constant(More)
In simulations of fluid-solid coexistence, the solid phase is modeled as a constrained system of Wigner-Seitz cells with one particle per cell. This model, commonly referred to as the constrained cell model, is a limiting case of a more general cell model, which is formed by considering a homogeneous external field that controls the number of particles per(More)
Despite impressive advances, precise simulation of fluid-fluid and fluid-solid phase transitions still remains a challenging task. The present work focuses on the determination of the phase diagram of a system of particles that interact through a pair potential, φ(r), which is of the form φ(r) = 4ε[(σ/r)(2n) - (σ/r)(n)] with n = 12. The vapor-liquid phase(More)