In collaboration with researchers at Vanderbilt University, North Carolina State University, Princeton and Oakridge National Laboratory we developed multiscale modeling and simulation methods capable of modeling the synthesis, assembly, and operation of molecular electronics devices. Our role in this project included the development of coarse-grained molecular and mesoscale models and simulation methods capable of simulating the assembly of millions of organic conducting molecules and other molecular components into nanowires, crossbars, and other organized patterns.

Mesoscale Modeling in Chemical Engineering, a volume in the Advances in Chemical Engineering series provides the reader with personal views of authorities in the field. Subjects covered are not limited to the classical chemical engineering disciplines, with contributions connecting chemical engineering to related scientific fields, thus providing new ideas for additional thought. The book balances well developed areas such as process industry, transformation of materials, energy, and environmental issues with areas where applications of chemical engineering are more recent or emerging. - Contains reviews by leading authorities in the respective areas - Presents Up-to-date reviews of latest techniques in modeling of catalytic processes - Includes a mix of US and European authors, as well as academic/industrial/research institute perspectives - Contains the critical connections between computation and experimental methods

Fully atomistic computer simulations of surfactant self-assembly are extremely challenging because of the different length scales and the associated different times scales, implying large system sizes and tediously long simulations. To overcome this, the uninteresting degrees of freedom at the atomistic level can be integrated out leading to a meso-scale model, which can span the required length and time scales with less computational burden. We use such a meso-scale model to study surfactant self-assembly and how alcohols affect this self-assembly behavior in supercritical carbon dioxide. Here the surfactants and alcohols are represented as a chain of beads where each bead represents a set of atoms. This model is implemented into lattice Monte Carlo simulations. We show that short chain alcohols act as cosurfactants by concentrating in the surfactant layer of the aggregates, strongly decreasing micellar size and increasing the number of aggregates. In contrast long chain alcohols act as cosolvents by concentrating more in the solvent and increasing the micellar size. We then focus on systematically constructing a meso-scale model that preserves the important aspects of the atomistic model, while spanning these different length and time scales. The process of constructing this meso-scale model from the corresponding atomistic model is called coarse-graining. We first explore the rigorous coarse-graining technique in which we match the partition function of the atomistic model with that of the meso-scale model. Such a rigorous procedure has the advantage that it leads to the reproduction of all the structural and thermodynamic properties of the atomistic model in the meso-scale model. We develop a procedure to calculate the rigorous 1, 2 ... N-body effective interactions using Widom's particle insertion method. We implement this rigorous procedure for a binary ArD r system, where the degrees of freedom of Ar are integrated out. We observed that the structure at.

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Focusing Mesoscales of Multiscale Problems in Chemical Engineering, a volume in the Advances in Chemical Engineering series provides readers with the personal views of recognized authorities who present assessments of the state-of-the-art in the field and help readers develop an understanding of its further evolution. Subjects covered in the book are not limited to the classical chemical engineering disciplines. Contributions connecting chemical engineering to related scientific fields, either providing a fundamental basis or introducing new concepts and tools, are encouraged. This volume aims to create a balance between well developed areas such as process industry, transformation of materials, energy, and environmental issues, and areas where applications of chemical engineering are more recent or emerging. Contains reviews by leading authorities in their respective areas Provides up-to-date reviews of the latest techniques in the modeling of catalytic processes Includes a broad mix of US and European authors, as well as academic/industrial/research institute perspectives Provides discussions on the connections between computation and experimental methods

This book offers readers a snapshot of the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand materials to solve relevant issues in this field. The reader is introduced to the evolving role of molecular modeling, especially seen from the perspective of the IEEE community and modeling in electronics. This book also covers the aspects of molecular modeling needed to understand the relationship between structures and mechanical performance of materials. The authors also discuss the transitional topic of multiscale modeling and recent developments on the atomistic scale and current attempts to reach the submicron scale, as well as the role that quantum mechanics can play in performance prediction.