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.

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 ...

Cited by 1 - Related articles - All 2 versions


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 ...

Cited by 6 - Related articles - All 2 versions



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 ...

Cited by 6 - Related articles - All 4 versions


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 ...

Cited by 9 - Related articles - All 5 versions


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 ...

Cited by 4 - Related articles - UC-eLinks - All 7 versions


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 ...

Cited by 6 - Related articles - All 7 versions


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 ...

Related articles - UC-eLinks - All 2 versions


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 ...

Related articles


A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames* 1

[PDF] from usc.edu

UC-eLinks

…, M Frenklach - Combustion and flame, 1997 - Elsevier

A computational study was performed for the formation and growth of polycyclic aromatic hydrocarbons

(PAHs) in laminar premixed acetylene and ethylene flames. A new detailed reaction mechanism

describing fuel pyrolysis and oxidation, benzene formation, and PAH mass growth and ...

Cited by 574 - Related articles - BL Direct - All 15 versions


Kinetic modeling of soot formation with detailed chemistry and physics: Laminar premixed flames of C2 hydrocarbons

[PDF] from 202.38.89.100

UC-eLinks

…, H Bockhorn, M Frenklach - Combustion and Flame, 2000 - Elsevier

The present study reports an updated detailed chemical kinetic model for soot formation. The

model combines recent developments in gas-phase reactions, aromatic chemistry, soot particle

coagulation, soot particle aggregation, and develops a new submodel for soot surface ...

Cited by 369 - Related articles - BL Direct - All 12 versions


Reaction mechanism of soot formation in flames

[PDF] from pbworks.com

UC-eLinks

M Frenklach - Phys. Chem. Chem. Phys., 2002 - xlink.rsc.org

The formation of polycyclic aromatic hydrocarbons (PAH) and soot has become one of the central

themes of research activities in the area of combustion and pyrolysis of hydrocarbon fuels. The

interest in the subject stems mostly from environmental concerns on pollutant emission ...

Cited by 339 - Related articles - BL Direct - All 8 versions


Detailed surface and gas-phase chemical kinetics of diamond deposition

UC-eLinks

M Frenklach… - Physical Review B, 1991 - APS

A chemical kinetic model is developed that includes detailed descriptions of both gas-phase

and surface processes occurring in gas-activated deposition of diamond films on diamond

(111) surface. The model was tested by simulating diamond film deposition in a ...

Cited by 331 - Related articles - All 4 versions


Growth mechanism of vapor-deposited diamond

M Frenklach… - Journal of Materials Research, 1988 - Cambridge Univ Press

An elementary-reaction mechanism of diamond growth by a vapor deposition process is

proposed. The central postulate is that the main monomer growth species is acetylene. The mechanism

basically consists of two alternating steps: surface activation by H abstraction of a ...

Cited by 293 - Related articles - UC-eLinks - All 8 versions


Detailed modeling of soot particle nucleation and growth

[PDF] from usc.edu

UC-eLinks

M Frenklach… - Symposium (International) on Combustion, 1991 - Elsevier

Detailed modeling of soot particle nucleation and growth in laminar premixed hydrocarbon flames

is presented. The model begins with fuel pyrolysis, followed by the formation of polycyclic aromatic

hydrocarbons, their planar growth and coagulation into spherical particles, and finally, ...

Cited by 291 - Related articles - All 2 versions


[HTML] Formation of polycyclic aromatic hydrocarbons in circumstellar envelopes

[HTML] from harvard.edu

UC-eLinks

M Frenklach… - The Astrophysical Journal, 1989 - adsabs.harvard.edu

... Printed in USA FORMATION OF POLYCYCLIC AROMATIC HYDROCARBONS IN

CIRCUMSTELLAR ENVELOPES MICHAEL FRENKLACH Department of Materials Science and

Engineering, The Pennsylvania State University AND ERIC D. FEIGELSON Department of ...

Cited by 293 - Related articles - All 5 versions


Detailed kinetic modeling of soot formation in shock-tube pyrolysis of acetylene

UC-eLinks

M Frenklach, DW Clary… - Symposium (International) on …, 1985 - Elsevier

The chemical reaction pathways to soot were investigated by experimenting with detailed kinetic

models of soot formation under the conditions used in shock-tube pyrolysis experiments. The

analyses of the computational results revealed a single dominant route for the main soot ...

Cited by 228 - Related articles - All 3 versions


Aerosol dynamics modeling using the method of moments

UC-eLinks

M Frenklach… - Journal of colloid and interface science, 1987 - Elsevier

A numerical approach to the solution of an aerosol dynamics system is presented. It is

accurate, extremely economical, applicable to any combination of aerosol processes, and it does

not require prior knowledge of the particle-size distribution function. The approach is ...

Cited by 193 - Related articles - All 2 versions


[CITATION] Detailed mechanism and modeling of soot particle formation

M Frenklach… - Springer Series in Chemical …, 1994 - SPRINGER VERLAG KG

Cited by 161 - Related articles - BL Direct