Quantity of flowback and produced waters from unconventional oil and gas exploration
The management and disposal of flowback and produced waters (FP water) is one of the
greatest challenges associated with unconventional oil and gas development. The …
greatest challenges associated with unconventional oil and gas development. The …
Detailed, sterically-resolved modeling of soot oxidation: Role of O atoms, interplay with particle nanostructure, and emergence of inner particle burning
M Frenklach, Z Liu, RI Singh, GR Galimova… - Combustion and …, 2018 - Elsevier
A newly-developed detailed mechanism of soot oxidation was tested against experimental
observations. The computations were performed at an atomistic level and with a detailed …
observations. The computations were performed at an atomistic level and with a detailed …
Analysis of Why Boron Avoids sp2 Hybridization and Classical Structures in the BnHn+2 Series
We performed global minimum searches for the BnHn+ 2 (n= 2‐5) series and found that
classical structures composed of 2c–2e B H and B B bonds become progressively less …
classical structures composed of 2c–2e B H and B B bonds become progressively less …
A mechanistic study of the influence of graphene curvature on the rate of high-temperature oxidation by molecular oxygen
R Singh, M Frenklach - Carbon, 2016 - Elsevier
Abstract Kinetic Monte-Carlo (KMC) simulations of the evolution of a graphene sheet in
combustion-like environments were performed using a set of newly established elementary …
combustion-like environments were performed using a set of newly established elementary …
Si6–nCnH6 (n = 0–6) Series: When Do Silabenzenes Become Planar and Global Minima?
AS Ivanov, AI Boldyrev - The Journal of Physical Chemistry A, 2012 - ACS Publications
In the current work we studied a structural transition from nonplanar three-dimensional
structures to planar benzene-like structures in the Si6–n C n H6 (n= 0–6) series. We …
structures to planar benzene-like structures in the Si6–n C n H6 (n= 0–6) series. We …
Dimerization of polycyclic aromatic hydrocarbons in soot nucleation
A possible pathway of soot nucleation, in which localized π electrons play an important role
in binding the polycyclic aromatic hydrocarbon (PAH) molecules having multiradical …
in binding the polycyclic aromatic hydrocarbon (PAH) molecules having multiradical …
Aluminum Avoids the Central Position in AlB9– and AlB10–: Photoelectron Spectroscopy and ab Initio Study
The structures and the electronic properties of two Al-doped boron clusters, AlB9–and AlB10–
, were investigated via joint photoelectron spectroscopy and high-level ab initio study. The …
, were investigated via joint photoelectron spectroscopy and high-level ab initio study. The …
Thermal decomposition of pentacene oxyradicals
The energetics and kinetics of the thermal decomposition of pentacene oxyradicals were
studied using a combination of ab initio electronic structure theory and energy-transfer …
studied using a combination of ab initio electronic structure theory and energy-transfer …
Planar to Linear Structural Transition in Small Boron−Carbon Mixed Clusters: CxB5−x− (x = 1−5)
LM Wang, BB Averkiev, JA Ramilowski… - Journal of the …, 2010 - ACS Publications
Bulk carbon and boron form very different materials, which are also reflected in their clusters.
Small carbon clusters form linear structures, whereas boron clusters are planar. For …
Small carbon clusters form linear structures, whereas boron clusters are planar. For …
Planarity takes over in the C x H x P 6− x (x= 0–6) series at x= 4
TR Galeev, AI Boldyrev - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
In this work we examine a structural transition from non-planar three-dimensional structures
to planar benzene-like structures in the CxHxP6− x (x= 0–6) series. The global minima of P6 …
to planar benzene-like structures in the CxHxP6− x (x= 0–6) series. The global minima of P6 …