ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation

The Journal of Physical Chemistry. a
Kimberly ChenowethWilliam A Goddard

Abstract

To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the force field parameters against a quantum mechanics (QM)-based training set. To validate the ReaxFF potential obtained after parameter optimization, we performed a range of NVT-MD simulations on various hydrocarbon/O2 systems. From simulations on methane/O2, o-xylene/O2, propene/O2, and benzene/O2 mixtures, we found that ReaxFF obtains the correct reactivity trend (propene > o-xylene > methane > benzene), following the trend in the C-H bond strength in these hydrocarbons. We also tracked in detail the reactions during a complete oxidation of isolated methane, propene, and o-xylene to a CO/CO2/H2O mixture and found that the pathways predicted by ReaxFF are in agreement with chemical intuition and our QM results. We observed that the predominant initiation reaction for oxidation of methane, propene, and o-xylene under fuel lean conditions involved hydrogen abstraction of the methyl hydrogen by molecular oxygen forming hydroperoxyl and hydro...Continue Reading

References

Dec 26, 2001·Chemical Reviews·S Niu, M B Hall
Mar 14, 2002·Proceedings of the National Academy of Sciences of the United States of America·Xin XuWilliam A Goddard
Apr 16, 2003·Accounts of Chemical Research·Stephen J Blanksby, G Barney Ellison
Oct 4, 2003·Physical Review Letters·Alejandro StrachanWilliam A Goddard
Nov 18, 2003·Chemical Research in Toxicology·Katherine Noyes RogstadWilliam A Goddard
Feb 26, 2004·Proceedings of the National Academy of Sciences of the United States of America·Xin Xu, William A Goddard
Sep 16, 2004·Journal of the American Chemical Society·Jonas OxgaardWilliam A Goddard
Mar 3, 2005·The Journal of Chemical Physics·Alejandro StrachanWilliam A Goddard
May 12, 2005·Journal of the American Chemical Society·Kimberly ChenowethEdward M Kober
Aug 4, 2005·Journal of the American Chemical Society·Adri C T van DuinWilliam A Goddard
Aug 6, 2005·The Journal of Chemical Physics·Michael T FeldmannWilliam A Goddard
Sep 22, 2005·Journal of the American Chemical Society·Jason M KeithWilliam A Goddard
Mar 3, 2006·The Journal of Physical Chemistry. B·Jeffery LudwigWilliam A Goddard
Mar 9, 2006·Journal of the American Chemical Society·John A KeithWilliam A Goddard
Apr 12, 2006·Physical Review Letters·Markus J BuehlerWilliam A Goddard
Jun 8, 2006·Journal of the American Chemical Society·Vadim R ZiatdinovRoy A Periana
Jul 15, 2006·The Journal of Physical Chemistry. a·Sam CheungWilliam A Goddard
Jul 21, 2006·The Journal of Physical Chemistry. B·Timo Jacob, William A Goddard
Jul 27, 2006·Journal of the American Chemical Society·Robert J Nielsen, William A Goddard

❮ Previous
Next ❯

Citations

Oct 12, 2013·Journal of Molecular Graphics & Modelling·Assaf GanothReuven Wiener
Mar 21, 2012·Nano Letters·Yantao ChenRobert H Hurt
Jun 24, 2010·Nature Chemistry·Akbar BagriVivek B Shenoy
Nov 21, 2013·Nanoscale Research Letters·Steven W Cranford
Jan 12, 2010·The Journal of Chemical Physics·Paul T MikulskiJudith A Harrison
Sep 8, 2010·The Journal of Chemical Physics·Paolo ValentiniIoana Cozmuta
Aug 2, 2013·The Journal of Chemical Physics·Thomas P SenftleAdri C T van Duin
May 10, 2013·The Journal of Chemical Physics·Abhishek Asthana, Dean R Wheeler
May 9, 2012·The Journal of Chemical Physics·M Todd KnippenbergJudith A Harrison
Dec 5, 2012·The Journal of Chemical Physics·Tanya L ChantawansriBetsy M Rice
May 13, 2010·The Journal of Chemical Physics·Joseph C FogartySagar A Pandit
Feb 26, 2014·Journal of Molecular Modeling·Zhiqiang ZhangJilong Zhang
Dec 18, 2013·The Journal of Chemical Physics·Yan Li, Bernd Hartke
Dec 11, 2013·The Journal of Chemical Physics·Liangliang HuangKeith E Gubbins
Jul 10, 2012·Journal of Molecular Modeling·Tongyan PanQifeng Yu
Jan 17, 2015·The Journal of Chemical Physics·Thomas C O'ConnorMark O Robbins
Dec 23, 2014·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wu QinYongping Yang
Jan 8, 2016·The Journal of Physical Chemistry. a·Kaushik L JoshiSantanu Chaudhuri
Feb 18, 2016·ACS Nano·Mehdi Neek-AmalAndre K Geim
Jan 6, 2016·Physical Chemistry Chemical Physics : PCCP·Mohammad Alaghemandi, Jason R Green
Dec 19, 2015·Physical Chemistry Chemical Physics : PCCP·Sung Jin PaiSang Soo Han
Nov 22, 2011·Journal of the Mechanical Behavior of Biomedical Materials·Sinan KetenMarkus J Buehler
Mar 2, 2016·Journal of Computational Chemistry·Svetlana ArtemovaStephane Redon
Dec 3, 2015·Physical Chemistry Chemical Physics : PCCP·Md Mahbubul IslamSumathy Raman
Jun 24, 2015·Scientific Reports·Victor A ErmakovStanislav A Moshkalev
Jan 31, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Karim FarahMichael C Böhm
Nov 17, 2015·The Journal of Chemical Physics·Mahmoud MoqadamTitus S van Erp
Oct 10, 2015·The Journal of Chemical Physics·Asghar AryanfarMichael R Hoffmann
Sep 15, 2015·Physical Chemistry Chemical Physics : PCCP·Zhifeng JingHuai Sun
Aug 28, 2015·Journal of the American Chemical Society·Vitaly V Chaban, Oleg V Prezhdo
Aug 8, 2015·The Journal of Physical Chemistry. a·Nwakamma AhubelemAlister J Page
Sep 4, 2015·The Journal of Chemical Physics·Raghavan RanganathanRichard Burnes
Jul 2, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Cheng-Chau ChiuNotker Rösch
Jul 1, 2015·Physical Chemistry Chemical Physics : PCCP·Kaushik L Joshi, Santanu Chaudhuri
May 16, 2015·Science·Diana BermanAnirudha V Sumant
Jan 7, 2015·Physical Chemistry Chemical Physics : PCCP·Alireza OstadhosseinAdri C T van Duin
Apr 10, 2015·Physical Chemistry Chemical Physics : PCCP·Chaoyang ZhangXianggui Xue

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.