Global investigation of potential energy surfaces for the pyrolysis of C1–C3 hydrocarbons: toward the development of detailed kinetic models from first principles

2015 ◽  
Vol 17 (41) ◽  
pp. 27789-27805 ◽  
Author(s):  
Mikhail N. Ryazantsev ◽  
Adeel Jamal ◽  
Satoshi Maeda ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Computational Investigation ◽  
Bottom Up ◽  
Energy Surfaces

Detailed kinetic models (DKMs) are the most fundamental “bottom-up” approaches to computational investigation of the pyrolysis and oxidation of fuels.

First-principles determination of static potential energy surfaces for atomic friction inMoS2andMoO3

2008 ◽  
Vol 77 (10) ◽  
Author(s):  
Tao Liang ◽  
W. Gregory Sawyer ◽  
Scott S. Perry ◽  
Susan B. Sinnott ◽  
Simon R. Phillpot
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Static Potential ◽  
Atomic Friction ◽  
Energy Surfaces

scholarly journals Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

2020 ◽  
Author(s):  
Jun Chen ◽  
Seenivasan Hariharan ◽  
Joerg Meyer ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Energy Range ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Energy Landscape ◽  
First Principles Calculations ◽  
Small Energy ◽  
Vibrationally Excited ◽  
Potential Energy Landscape ◽  
Energy Surfaces

Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for physisorption of vibrationless CO on NaCl(100), evidenced by various C-down adsorption patterns within a small energy range. Agreement with available experimental results is satisfactory, although quantitative differences exist. These PESs are used to explore isomerization pathways between the C-down and higher energy O-down configurations, which reveal a significant isomerization barrier. As CO vibration is excited, however, the energy order of the two isomer changes, which helps to explain the experimental observed flipping of vibrationally excited CO adsorbates.

scholarly journals Isotope effects in N<sub>2</sub>O photolysis from first principles

2011 ◽  
Vol 11 (17) ◽  
pp. 8965-8975 ◽  
Author(s):  
J. A. Schmidt ◽  
M. S. Johnson ◽  
R. Schinke
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Cross Sections ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Isotope Effects ◽  
Isotopic Fractionation ◽  
Energy Surfaces ◽  
First Time ◽  
Wavepacket Propagation

Abstract. For the first time, accurate first principles potential energy surfaces allow N2O cross sections and isotopic fractionation spectra to be derived that are in agreement with all available experimental data, extending our knowledge to a much broader range of conditions. Absorption spectra of rare N- and O-isotopologues (15N14N16O, 14N15N16O, 15N216O, 14N217O and 14N218O) calculated using wavepacket propagation are compared to the most abundant isotopologue (14N216O). The fractionation constants as a function of wavelength and temperature are in excellent agreement with experimental data. The study shows that excitations from the 3rd excited bending state, (0,3,0), and the first combination state, (1,1,0), are important for explaining the isotope effect at wavelengths longer than 210 nm. Only a small amount of the mass independent oxygen isotope anomaly observed in atmospheric N2O samples can be explained as arising from photolysis.

scholarly journals Photoinduced Intersystem Crossing in DNA Oxidative Lesions and Epigenetic Intermediates

2020 ◽  
Author(s):  
Antonio Francés-Monerris ◽  
Mauricio Lineros-Rosa ◽  
Miguel Angél Miranda ◽  
Virginie Lhiaubet-Vallet ◽  
Antonio Monari
Keyword(s):  
Molecular Modeling ◽  
Potential Energy ◽  
Excited States ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Intersystem Crossing ◽  
Modeling Simulation ◽  
Adiabatic Dynamics ◽  
Energy Surfaces

The propensity of 5-formyluracil and 5-formylcytosine, i.e. oxidative lesions and epigenetic intermediates, in acting as intrinsic DNA photosensitizers is unraveled by using a combination of molecular modeling, simulation and spectroscopy. Exploration of potential energy surfaces and non-adiabatic dynamics confirm a higher intersystem crossing rate for 5-formyluracil, whereas the kinetic models evidence different equilibria in the excited states for both compounds

scholarly journals Photoinduced Intersystem Crossing in DNA Oxidative Lesions and Epigenetic Intermediates

2020 ◽  
Author(s):  
Antonio Francés-Monerris ◽  
Mauricio Lineros-Rosa ◽  
Miguel Angél Miranda ◽  
Virginie Lhiaubet-Vallet ◽  
Antonio Monari
Keyword(s):  
Molecular Modeling ◽  
Potential Energy ◽  
Excited States ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Intersystem Crossing ◽  
Modeling Simulation ◽  
Adiabatic Dynamics ◽  
Energy Surfaces

The propensity of 5-formyluracil and 5-formylcytosine, i.e. oxidative lesions and epigenetic intermediates, in acting as intrinsic DNA photosensitizers is unraveled by using a combination of molecular modeling, simulation and spectroscopy. Exploration of potential energy surfaces and non-adiabatic dynamics confirm a higher intersystem crossing rate for 5-formyluracil, whereas the kinetic models evidence different equilibria in the excited states for both compounds

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