Multiscale modelling investigation of wood modification with acetic anhydride

Abstract

This combined DFT and MD simulations have provided significant insights for understanding the key interactions between cellobiose and lignin models with acetic anhydride in the wood modification process.

Role of Noncovalent Interactions in N,P-Functionalized Luminescent Carbon Dots for Ultrasensitive Detection of Moisture in D2O: Boosting Visible-NIR Light Sensitivity

“…Therefore, the additional inclusion of phosphorus along with nitrogen in the PAH model system may create a better electrostatic interaction with both donor and acceptor species, resulting in greater noncovalent/hydrogen bonding abilities. Furthermore, to obtain an in-depth understanding of the noncovalent interactions, especially the hydrogen bonding interactions, we have employed the “noncovalent interaction reduced density gradient” (NCI-RDG) method. ,, In the NCI map, the blue color denotes the strong attracting interaction (H-bonding), red color denotes strong repulsion, and green denotes the weak van der Waals (VDW) interaction. The intermolecular hydrogen bonds appear as blue dots between the hydrogen atom (H27) of the NH 2 group (surface state-I) of our model N,P-CDs and the oxygen atom (O60) of the water molecule (1.75 Å) on the NCI-RDG isosurface depiction (Figures e and S11).…”

A density functional theory study on interactions in water-bridged dimeric complexes of lignin

“…9 In principle, + and ++ diffuse functions might be indistinctly used in the basis sets for modeling lignocellulose materials since they do not significantly affect the calculation of interaction energy, H-bonding, and O-H stretching frequencies. 54,95 However, diffuse polarization functions on the second-row elements (d,p) must always be used in the basis set to successfully describe the interactions of components in woody biomass. 55 Before optimization, the WBDC geometries, SÁ Á ÁG and SÁ Á ÁS, were created starting from p-p stacked conformation for GÁ Á ÁG dimers found via MD simulation (structure in Fig.…”

“…Electronic structure calculations using density functional theory (DFT) have been used to understand the solubility of different lignin types in organic solvents and green reaction media, 9,42,51–54 as well as the inter/intramolecular interactions between components of the lignocellulosic biomass. 28,55,56 Nevertheless, lignin is a complex aromatic biopolymer and a rather expensive one using which quantum mechanical DFT calculations are performed.…”

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

“…At the critical points, whereas weak interactions exist, the gradient of the density vanishes and peaks appear in the NCI plot. Thus, RDG scattered points in blue color was used to show H-bonding interactions in the negative domain [55]. The NCI plot of the DES/BNNT complex (figure 4) shows that the interactions between DES drug and BNNT are weak.…”