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INVESTIGATION OF CHEMICAL CHANGES IN THE STRUCTURE OF THERMALLY MODIFIED WOOD
(Universidad del Bío-Bío, 2010)
Structure and weak hydrogen bonds in liquid acetaldehyde
(2004-08-30)
Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical ...
Elucidating an Atmospheric Brown Carbon Species - Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning
(American Chemical Society, 2021-06)
Brown carbon (BrC) is involved in atmospheric light absorption and climate forcing and can cause adverse health effects. Understanding the formation mechanisms and molecular structure of BrC is of key importance in developing ...
Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics
(Cambridge Univ Press, 2020-01-01)
In the present study we employ electronic structure calculations (based on Density Functional Theory -DFT approach) and Fully Atomistic Reactive Molecular Dynamics (FARMD) simulations (based on ReaxFF reactive force field) ...
XPS investigation of plasma-deposited polysiloxane films irradiated with helium ions
(Wiley-Blackwell, 2007-05-23)
This work describes an XPS investigation of plasma-deposited polysiloxane films irradiated with 170 keV He+ ions at fluences, Phi, ranging from 1 x 10(14) to 1 x 10(16) cm(-2). Modifications in the atomic concentrations ...
XPS investigation of plasma-deposited polysiloxane films irradiated with helium ions
(Wiley-Blackwell, 2007-05-23)
This work describes an XPS investigation of plasma-deposited polysiloxane films irradiated with 170 keV He+ ions at fluences, Phi, ranging from 1 x 10(14) to 1 x 10(16) cm(-2). Modifications in the atomic concentrations ...
External and internal structure of Atta bisphaerica Forel (Hymenoptera: Formicidae) nests
(2004-04-01)
This work was carried out to determine the internal and external structures of Atta bisphaerica (Forel) nests. Six nests were excavated and during excavation, all data referring to chambers and tunnels were recorded. Three ...