Oligolignols within lignin-adhesive formulations drive their Young's modulus: A ReaxFF-MD study
Source abstract
Abstract
Abstract Adhesive formulations based on depolymerized lignins were studied to investigate the contribution of their oligolignols content in the determination of its Young's modulus towards the contact with a cellulose surface. Four lignins with low molar mass, tested and reported in an earlier study, were employed to model oligolignol molecular sub-structures. Over these oligolignols, several Reactive Force Field (ReaxFF) molecular dynamic simulations were considered to elucidate the contribution of each molecular structure to the adhesive capacity of the lignin mixture, modelling the interaction of each oligolignol over one model of cellulose I-β. One important result obtained from these simulations is, that coupling energies obtained for the oligolignol-cellulose complexes correlate quite well with experimental values of Young's modulus, yielding the insight to describe how oligolignols within lignin-adhesive formulations drive their Young's modulus from an atomistic point of view. This study opens a new perspective to design novel wood adhesive formulations based on lignins, considering the oligolignols present in their composition.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Lignin and Wood Chemistry · Advanced Cellulose Research Studies · Polymer composites and self-healing
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (42)
Show source-provided references
1. Pizzi · 1994
2. Cellulose-lignin interactions (A computational study)10.1104/pp.107.3.977 ↗
3. Lignin-based wood adhesives
4. Recent developments in eco-efficient bio-based adhesives for wood bonding: opportunities and issues10.1163/156856106777638635 ↗
5. Environmentally friendly wood adhesive from a renewable plant polymer: characteristics and optimization10.1016/S0141-3910(01)00114-8 ↗
6. Polyurethane adhesive system from biomaterial-based polyol for bonding wood10.1016/S0143-7496(03)00070-8 ↗
7. Novel wood adhesives from condensed tannins and polyethylenimine10.1016/j.ijadhadh.2003.11.004 ↗
8. Environment-friendly adhesives for surface bonding of wood-based flooring using natural tannin to reduce formaldehyde and TVOC emission10.1016/j.biortech.2008.06.062 ↗
9. Fractionation of industrial softwood kraft lignin: solvent selection as a tool for tailored material properties10.1021/acssuschemeng.5b01722 ↗
10. Fengel · 1983
11. Pizzi · 2011
12. Preparation and characterization of phenol–formaldehyde adhesives modified with enzymatic hydrolysis lignin10.1016/j.biortech.2009.09.085 ↗
13. Bioadhesives for wood and fibres10.7569/RAA.2013.097303 ↗
14. Preparation and performance of lignin–phenol–formaldehyde adhesives10.1016/j.ijadhadh.2015.10.010 ↗
15. Synthetic-resin-free wood panel adhesives from mixed low molecular mass lignin and tannin10.1007/s00107-010-0423-0 ↗
16. Wood panel adhesives from low molecular mass lignin and tannin without synthetic resins10.1163/016942410X500972 ↗
17. Adhesion properties of soy protein adhesives enhanced by biomass lignin10.1016/j.ijadhadh.2017.02.017 ↗
18. Lignin: its constitution and formation from p-hydroxycinnamyl alcohols10.1126/science.148.3670.595 ↗
19. Higuchi · 2012
20. Sjöström E, Alen R. Analytical methods in wood chemistry, Translated by Mir shokrayi Ahmad and Sadeghifar H. Tehran. Payame Noor University; 1999.10.1007/978-3-662-03898-7 ↗
21. Natural lignans as adhesives for cellulose: computational interaction energy vs experimental results10.1163/016942410X507777 ↗
22. A semiempirical free energy force field with charge‐based desolvation10.1002/jcc.20634 ↗
23. Evaluation of some synthetic oligolignols as adhesives: a molecular docking study10.1163/016942410X507803 ↗
24. Crystal structure and hydrogen-bonding system in cellulose Iβ from synchrotron X-ray and neutron fiber diffraction10.1021/ja0257319 ↗
25. Crystal structure and hydrogen bonding system in cellulose Iα from synchrotron X-ray and neutron fiber diffraction10.1021/ja037055w ↗
26. Ultra C. , 11.0. 1, CambridgeSoft Corporation, Cambridge; 2007.
27. ReaxFF: a reactive force field for hydrocarbons10.1021/jp004368u ↗
28. Fast parallel algorithms for short-range molecular dynamics10.1006/jcph.1995.1039 ↗
29. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation10.1021/jp709896w ↗
30. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations10.1021/ja00051a040 ↗
31. DREIDING: a generic force field for molecular simulations10.1021/j100389a010 ↗
32. Molecular dynamics simulation and characterization of graphene–cellulose nanocomposites10.1021/jp402814t ↗
33. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme10.1016/0022-2836(76)90311-9 ↗
34. ReaxFF reactive force field for molecular dynamics simulations of lignite depolymerization in supercritical methanol with lignite-related model compounds10.1021/ef201234j ↗
35. Initial mechanisms for an overall behavior of lignin pyrolysis through large-scale ReaxFF molecular dynamics simulations10.1021/acs.energyfuels.6b00247 ↗
36. ReaxFF study of the oxidation of softwood lignin in view of carbon fiber production10.1021/ef501901p ↗
37. ReaxFF study of the oxidation of lignin model compounds for the most common linkages in softwood in view of carbon fiber production10.1021/jp410454q ↗
38. Elastic properties of cellulose by molecular dynamics simulation10.4028/www.scientific.net/AMM.416-417.1726 ↗
39. Predicting mechanical response of crosslinked epoxy using ReaxFF10.1016/j.cplett.2013.11.036 ↗
40. In-situ Raman microprobe studies of plant cell walls: macromolecular organization and compositional variability in the secondary wall of Picea mariana (Mill.) BSP10.1007/BF00392127 ↗
41. Raman imaging to investigate ultrastructure and composition of plant cell walls: distribution of lignin and cellulose in black spruce wood (Picea mariana)10.1007/s00425-006-0295-z ↗
42. Raman microprobe evidence for lignin orientation in the cell walls of native woody tissue10.1126/science.227.4687.636 ↗