Publikasjoner
NIBIOs ansatte publiserer flere hundre vitenskapelige artikler og forskningsrapporter hvert år. Her finner du referanser og lenker til publikasjoner og andre forsknings- og formidlingsaktiviteter. Samlingen oppdateres løpende med både nytt og historisk materiale. For mer informasjon om NIBIOs publikasjoner, besøk NIBIOs bibliotek.
2024
Sammendrag
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Sammendrag
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Sammendrag
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Forfattere
Luiz Claudio Garcia Guilherme H. Carraro Sandro Felema Allison J. Fornari Leandro J. V. Sformi Thiago InagakiSammendrag
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Forfattere
Thiago InagakiSammendrag
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Forfattere
Thiago InagakiSammendrag
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Forfattere
Thiago InagakiSammendrag
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Forfattere
Palingamoorthy Gnanamoorthy Junbin Zhao Abhishek Chakraborty Pramit Kumar Deb Burman Yaoliang Chen Linjie Jiao Jing Zhang Yaqi Liu Sigamani Sivaraj Yiping Zhang Qinghai SongSammendrag
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Sammendrag
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Forfattere
Valentina Sierra-Jimenez Jonathan P. Mathews Pilsun Yoo Alice Budai Farid Chejne Anthony Dufour Manuel Garcia-PerezSammendrag
A well-defined methodology for constructing appropriate atomistic representations of biochar will aid in visualizing the structural features and elucidating biochar behavior with molecular dynamics (MD) simulations. Such knowledge will facilitate engineering biochars tailored to specific applications. To achieve this goal, we adapted modeling strategies applied in coal science by employing multi-cross-polarization 13C nuclear magnetic resonance, ultimate analysis, Fourier-transform infrared spectroscopy, and X-ray photoelectron spectroscopy to identify functional groups. Helium density, surface area, and porosity were used to assess structural features. Biochar's aromatic cluster size distribution was proposed based on data from the benzene polycarboxylic acid method. The computational framework reduces bias by incorporating chemical information derived from density functional theory, reactive MD simulations, and advanced characterization data. The construction approach was successfully applied to cellulose biochars produced at four temperatures, obtaining independent representations with a relative error on the atomic contents of <10 % for oxygen and nitrogen and <5 % for carbon and hydrogen. The atomistic representations were validated using X-ray diffraction, electron spin resonance data, and laser desorption/ionization Fourier-transform ion cyclotron resonance-mass spectrometry. The code will assist others in overcoming structural creation barriers and enable the utilization of the generated structures for further simulations.