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Integrating Experimental and Molecular Modeling Approaches for Optimized Biochar Production: Elucidating PAH Distributions, Secondary Pyrolysis Reactions, Spectral Database Development, and Selective Carbonization via Acid Pre-Treatments and Pressure = = Integracion de enfoques experimentales y de modelado molecular para la produccion optimizada de biochar: investigacion de distribuciones de HAP, reacciones de pirolisis secundaria, desarrollo de bases de datos espectrales y carbonizacion select

Record Type:	Electronic resources : Monograph/item
Title/Author:	Integrating Experimental and Molecular Modeling Approaches for Optimized Biochar Production: Elucidating PAH Distributions, Secondary Pyrolysis Reactions, Spectral Database Development, and Selective Carbonization via Acid Pre-Treatments and Pressure =/ Valentina Sierra-Jimenez.
Reminder of title:	Integracion de enfoques experimentales y de modelado molecular para la produccion optimizada de biochar: investigacion de distribuciones de HAP, reacciones de pirolisis secundaria, desarrollo de bases de datos espectrales y carbonizacion selectiva me /
Author:	Sierra-Jimenez, Valentina,
Description:	1 electronic resource (411 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-12, Section: B.
Contained By:	Dissertations Abstracts International86-12B.
Subject:	Chemical engineering. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31842996
ISBN:	9798286439232

Integrating Experimental and Molecular Modeling Approaches for Optimized Biochar Production: Elucidating PAH Distributions, Secondary Pyrolysis Reactions, Spectral Database Development, and Selective Carbonization via Acid Pre-Treatments and Pressure = = Integracion de enfoques experimentales y de modelado molecular para la produccion optimizada de biochar: investigacion de distribuciones de HAP, reacciones de pirolisis secundaria, desarrollo de bases de datos espectrales y carbonizacion select
Sierra-Jimenez, Valentina,

Integrating Experimental and Molecular Modeling Approaches for Optimized Biochar Production: Elucidating PAH Distributions, Secondary Pyrolysis Reactions, Spectral Database Development, and Selective Carbonization via Acid Pre-Treatments and Pressure =Integracion de enfoques experimentales y de modelado molecular para la produccion optimizada de biochar: investigacion de distribuciones de HAP, reacciones de pirolisis secundaria, desarrollo de bases de datos espectrales y carbonizacion selectiva me /Valentina Sierra-Jimenez. - 1 electronic resource (411 pages)

Source: Dissertations Abstracts International, Volume: 86-12, Section: B.

This thesis explored atomistic modeling, spectroscopic prediction, optimized carbonization methods, and secondary reaction mechanisms of cellulose to deepen our understanding of biochar's structural transformations and functionality. The study began by evaluating the effectiveness of large-scale atomistic models of lignocellulosic and carbonaceous materials, aiming to unravel the connections between production parameters, biochar behavior, molecular transformations, and pyrolysis kinetics, beyond conventional levoglucosan-based methodologies.A computational framework was developed to generate realistic, large-scale (>10,000 atoms) atomistic representations of biochar. These models integrated experimental data and chemical information derived from computational methods such as density functional theory (DFT) and reactive molecular dynamics (MD) simulations. The resulting models accurately replicated structural and chemical characteristics, facilitating predictive biochar macroscopic properties and behavior simulations.Further enhancing biochar characterization, the research combined DFT calculations with machine learning techniques to predict spectroscopic signatures, creating a comprehensive spectral database encompassing X-ray photoelectron spectroscopy (XPS), Raman, infrared (IR), and nuclear magnetic resonance (NMR). The theoretical spectra obtained exhibited remarkable agreement with experimental data, significantly enhancing the reliability of molecular-level interpretations and spectroscopic predictions.In addition, optimized carbonization strategies were investigated by assessing the effects of pressure and acid pretreatments on carbon yield and chemical properties. Both experimental and computational analyses revealed pathways to precisely control biochar composition, porosity, and chemical functionality, highlighting biochar's potential for carbon storage and environmental remediation applications. These selective carbonization methods enhanced carbon retention by up to 78%.Lastly, the thesis examined secondary reaction mechanisms underlying cellulose fast pyrolysis through reactive MD simulations. By identifying critical intermediates and reaction networks, this study provided novel insights into biochar formation, corroborated by experimental mass spectrometry and molecular characterization. Integrating computational and experimental approaches throughout the research provided a comprehensive understanding of biochar science, enabling rational design and enhanced performance in sustainable applications.

English

ISBN: 9798286439232Subjects--Topical Terms:

560457
Chemical engineering.
Subjects--Index Terms:

Atomistic modeling

Integrating Experimental and Molecular Modeling Approaches for Optimized Biochar Production: Elucidating PAH Distributions, Secondary Pyrolysis Reactions, Spectral Database Development, and Selective Carbonization via Acid Pre-Treatments and Pressure = = Integracion de enfoques experimentales y de modelado molecular para la produccion optimizada de biochar: investigacion de distribuciones de HAP, reacciones de pirolisis secundaria, desarrollo de bases de datos espectrales y carbonizacion select
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245 1 0 $a Integrating Experimental and Molecular Modeling Approaches for Optimized Biochar Production: Elucidating PAH Distributions, Secondary Pyrolysis Reactions, Spectral Database Development, and Selective Carbonization via Acid Pre-Treatments and Pressure = $b Integracion de enfoques experimentales y de modelado molecular para la produccion optimizada de biochar: investigacion de distribuciones de HAP, reacciones de pirolisis secundaria, desarrollo de bases de datos espectrales y carbonizacion selectiva me / $c Valentina Sierra-Jimenez.
264 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2025
300 $a 1 electronic resource (411 pages)
336 $a text $b txt $2 rdacontent
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500 $a Source: Dissertations Abstracts International, Volume: 86-12, Section: B.
500 $a Advisors: Garcia-Perez, Manuel; Chejne, Farid Committee members: Mathews, Jonathan P.; Male, Jonathan; Lei, Hanwui.
502 $b Ph.D. $c Washington State University $d 2025.
520 $a This thesis explored atomistic modeling, spectroscopic prediction, optimized carbonization methods, and secondary reaction mechanisms of cellulose to deepen our understanding of biochar's structural transformations and functionality. The study began by evaluating the effectiveness of large-scale atomistic models of lignocellulosic and carbonaceous materials, aiming to unravel the connections between production parameters, biochar behavior, molecular transformations, and pyrolysis kinetics, beyond conventional levoglucosan-based methodologies.A computational framework was developed to generate realistic, large-scale (>10,000 atoms) atomistic representations of biochar. These models integrated experimental data and chemical information derived from computational methods such as density functional theory (DFT) and reactive molecular dynamics (MD) simulations. The resulting models accurately replicated structural and chemical characteristics, facilitating predictive biochar macroscopic properties and behavior simulations.Further enhancing biochar characterization, the research combined DFT calculations with machine learning techniques to predict spectroscopic signatures, creating a comprehensive spectral database encompassing X-ray photoelectron spectroscopy (XPS), Raman, infrared (IR), and nuclear magnetic resonance (NMR). The theoretical spectra obtained exhibited remarkable agreement with experimental data, significantly enhancing the reliability of molecular-level interpretations and spectroscopic predictions.In addition, optimized carbonization strategies were investigated by assessing the effects of pressure and acid pretreatments on carbon yield and chemical properties. Both experimental and computational analyses revealed pathways to precisely control biochar composition, porosity, and chemical functionality, highlighting biochar's potential for carbon storage and environmental remediation applications. These selective carbonization methods enhanced carbon retention by up to 78%.Lastly, the thesis examined secondary reaction mechanisms underlying cellulose fast pyrolysis through reactive MD simulations. By identifying critical intermediates and reaction networks, this study provided novel insights into biochar formation, corroborated by experimental mass spectrometry and molecular characterization. Integrating computational and experimental approaches throughout the research provided a comprehensive understanding of biochar science, enabling rational design and enhanced performance in sustainable applications.
520 $a Esta tesis exploro el modelado atomistico, la prediccion espectroscopica, los metodos optimizados de carbonizacion y los mecanismos de reaccion secundaria de la celulosa para profundizar en la comprension de las transformaciones estructurales y la funcionalidad del biocarbon. El estudio comenzo evaluando la efectividad de modelos atomisticos a gran escala de materiales lignocelulosicos y carbonaceos, con el objetivo de desentranar las conexiones entre los parametros de produccion, el comportamiento del biocarbon, las transformaciones moleculares y la cinetica de la pirolisis, mas alla de las metodologias convencionales basadas en levoglucosano.Se desarrollo un marco computacional para generar representaciones atomisticas realistas y a gran escala (>10,000 atomos) del biocarbon. Estos modelos integraron datos experimentales e informacion quimica derivada de metodos computacionales como la teoria del funcional de la densidad y simulaciones de dinamica molecular reactiva. Los modelos resultantes replicaron con precision las caracteristicas estructurales y quimicas, facilitando la simulacion de las propiedades macroscopicas y el comportamiento del biocarbon.Para mejorar aun mas la caracterizacion del biocarbon, la investigacion combino calculos de teoria del funcional de la densidad con tecnicas de aprendizaje automatico para predecir caracteristicas espectroscopicas, creando una base de datos espectral integral que abarca espectroscopia de fotoelectrones de rayos X, Raman, infrarrojo y resonancia magnetica nuclear. Los espectros teoricos obtenidos mostraron una notable concordancia con los datos experimentales, mejorando significativamente la fiabilidad de las interpretaciones a nivel molecular y las predicciones espectroscopicas.Ademas, se investigaron estrategias optimizadas de carbonizacion evaluando los efectos de la presion y los pretratamientos acidos sobre el rendimiento en carbono y las propiedades quimicas. Tanto los analisis experimentales como computacionales revelaron vias para controlar con precision la composicion, la porosidad y la funcionalidad quimica del biocarbon, destacando su potencial para aplicaciones de almacenamiento de carbono y remediacion ambiental. Estos metodos de carbonizacion selectiva mejoraron la retencion de carbono hasta en un 78%.Por ultimo, este trabajo examino los mecanismos de reaccion secundaria subyacentes a la pirolisis rapida de la celulosa mediante simulaciones de dinamica molecular reactivas. Al identificar intermediarios criticos y redes de reaccion, este estudio proporciono nuevas perspectivas sobre la formacion del biocarbon, corroboradas mediante espectrometria de masas experimental y caracterizacion molecular. La integracion de enfoques computacionales y experimentales a lo largo de la investigacion permitio una comprension integral de la ciencia del biocarbon, posibilitando su diseno racional y mejorando su desempeno en aplicaciones sostenibles.
546 $a English
590 $a School code: 0251
650 4 $a Chemical engineering. $3 560457
650 4 $a Computational chemistry. $3 3350019
650 4 $a Engineering. $3 586835
653 $a Atomistic modeling
653 $a Biochar structure
653 $a Reactive molecular dynamics
653 $a Secondary pyrolysis reactions
653 $a Selective carbonization
653 $a Spectral database
690 $a 0542
690 $a 0219
690 $a 0537
710 2 $a Washington State University. $b College of Agricultural, Human, and Natural Resource Sciences. $e degree granting institution. $3 3820045
720 1 $a Garcia-Perez, Manuel $e degree supervisor.
720 1 $a Chejne, Farid $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-12B.
790 $a 0251
791 $a Ph.D.
792 $a 2025
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31842996