Publications

Please find below a list of recent publications made by the researchers of the Combustion Laboratory at the University of California, Berkeley. For more, please use the link below.

The Combustion Laboratory at the University of California, Berkeley

Department of Mechanical Engineering

Process informatics tools for predictive modeling: Hydrogen combustion

UC-eLinks

…, A Packard, M Frenklach - International Journal of …, 2012 - Wiley Online Library

Predictive modeling of chemical reaction systems is facilitated through development of an

automated data-centric infrastructure, Process Informatics Model (PrIMe). Modeling and

analysis tools were built to bridge the PrIMe Data infrastructure with DataCollaboration, a ...

Delocalization Effects in Pristine and Oxidized Graphene Substrates

DY Zubarev, X You, M Frenklach… - Advances in the Theory of …, 2012 - Springer

It is natural to consider graphene as a polyaromatic hydrocarbon (PAH). This name suggests

that delocalized bonding should be a useful concept if one aims to gain insights into

structure-property relationships in graphene. Aromatic/antiaromatic nature of small PAH ...

UC-eLinks

Bay-capping reactions: Kinetics and influence on graphene-edge growth

UC-eLinks

…, D Zubarev, WA Lester, M Frenklach - Proceedings of the …, 2011 - Elsevier

A capping reaction was found in a recent study to cause curvature in graphene edges and

affect their growth rates. This reaction is initiated by acetylene addition to an armchair-like

graphene radical site containing an embedded five-member ring. In this work, a ...

Patterns of local aromaticity in graphene oxyradicals

UC-eLinks

…, X You, J McClean, WA Lester Jr, M Frenklach - J. Mater. Chem., 2011 - xlink.rsc.org

Abstract Two families of polyaromatic hydrocarbon (PAH) oxyradicals are investigated using

density functional theory (DFT) and the semi-empirical PM6 method. These families result

from the edge oxidation of substrates that involve only zigzag edges and those that ...

Cited by 1 - Related articles

Optimization of combustion kinetic models on a feasible set

UC-eLinks

…, T Russi, A Packard, M Frenklach - Proceedings of the Combustion …, 2011 - Elsevier

We introduce a new approach to optimizing combustion models by constraining the

optimization not only to parameter uncertainties but also to the uncertainties in experimental

data. Doing so assures that the best-fit solution produces a model whose predictions ...

Substrate-free gas-phase synthesis of graphene sheets

[PDF] from lbl.gov

UC-eLinks

…, V Radmilovic, Z Lee, J Phillips, M Frenklach - Nano letters, 2008 - ACS Publications

Many of the current plasma techniques aimed at synthesizing carbon nanostructures have involved

plasma enhanced chemical vapor deposition (PECVD). These methods have required substrates

and low-pressure environments (below 10 Torr) to obtain carbon nanostructures. The ...

Cited by 122 - Related articles - All 7 versions

The [] soot line': Destruction of presolar polycyclic aromatic hydrocarbons in the terrestrial planet-forming region of disks

UC-eLinks

…, AGGM Tielens, M Frenklach - Advances in Space Research, 2010 - Elsevier

Interstellar material is highly processed when subjected to the physical conditions that prevail

in the inner regions of protoplanetary disks, the potential birthplace of habitable planets. Polycyclic

aromatic hydrocarbons (PAHs) are abundant in the interstellar medium, and they have ...

Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth

UC-eLinks

…, M Frenklach - The Journal of Physical Chemistry A, 2009 - ACS Publications

Michael Frenklach is Professor in the Department of Mechanical Engineering of the University

of California at Berkeley. He received his Diploma in Chemical Technology from the Mendeleyev

Chemical-Technological University, Moscow, Russia, and his Ph.D. in Physical Chemistry ...

Direct Imaging of Soft− Hard Interfaces Enabled by Graphene

[PDF] from lbl.gov

UC-eLinks

…, A Dato, R Erni, TJ Richardson, M Frenklach… - Nano letters, 2009 - ACS Publications

... Albert Dato* § , Rolf Erni † , Thomas J. Richardson ‡ , Michael Frenklach and Velimir Radmilovic †. ...

Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth. Russell Whitesides and

Michael Frenklach. The Journal of Physical Chemistry A 2010 114 (2), 689-703. ...

Cited by 19 - Related articles - All 7 versions

Sensitivity analysis of uncertainty in model prediction

[HTML] from berkeley.edu

UC-eLinks

…, A Packard, R Feeley, M Frenklach - The Journal of Physical …, 2008 - ACS Publications

Data Collaboration is a framework designed to make inferences from experimental observations

in the context of an underlying model. In the prior studies, the methodology was applied to prediction

on chemical kinetics models, consistency of a reaction system, and discrimination among ...

Cited by 10 - Related articles - All 7 versions

SUBSTRATE-FREE GAS-PHASE SYNTHESIS OF GRAPHENE SHEETS

A Dato, M Frenklach, V Radmilovic… - US Patent App. 12/ …, 2010 - Google Patents

(i9) United States (12) Patent Application Publication Dato et al. US 20100301212A1 (io)

Pub. No.: US 2010/0301212 Al (43) Pub. Date: Dec. 2, 2010 (54) SUBSTRATE-FREE GAS-PHASE

SYNTHESIS OF GRAPHENE SHEETS (75) Inventors: Albert Dato, Pleasanton, CA (US); ...

All 2 versions

Clean and highly ordered graphene synthesized in the gas phase

[PDF] from lbl.gov

…, TJ Richardson, M Frenklach - Chemical …, 2009 - pubs.rsc.org

The presence of lattice imperfections and oxygen functionalities on a graphene sheet define

its quality. Clean and highly ordered graphene exhibits extremely high room-temperature carrier

mobility1,2 and thermal conductivity,3 and these remarkable properties are very sensitive ...

Graphene layer growth chemistry: Five-and six-member ring flip reaction

UC-eLinks

…, WA Lester Jr, M Frenklach - The Journal of …, 2008 - ACS Publications

Reaction pathways are presented for hydrogen-mediated isomerization of a five- and six-member

carbon ring complex on the zigzag edge of a graphene layer. A new reaction sequence that reverses

the orientation of the ring complex, or “flips” it, was identified. Competition between the flip ...

Bay-capping reactions: Kinetics and influence on graphene-edge growth

…, D Zubarev, WA Lester Jr, M Frenklach - Proceedings of the …, 2010 - Elsevier

A capping reaction was found in a recent study to cause curvature in graphene edges and affect

their growth rates. This reaction is initiated by acetylene addition to an armchair-like graphene

radical site containing an embedded five-member ring. In this work, a combination of ...

Patterns of local aromaticity in graphene oxyradicals

UC-eLinks

…, X You, J McClean, WA Lester Jr, M Frenklach - J. Mater. Chem., 2011 - xlink.rsc.org

Two families of polyaromatic hydrocarbon (PAH) oxyradicals are investigated using density functional

theory (DFT) and the semi-empirical PM6 method. These families result from the edge oxidation

of substrates that involve only zigzag edges and those that include both zigzag and ...