Bachir, Nassima Kenouche, Samir Martínez-Araya, Jorge I
Published in
Journal of molecular graphics & modelling
The local chemical reactivity of FOX-7 (1,1-diamino-2,2-nitroethylene, also known as DADNE from DiAminoDiNitroEthylene) was elucidated through a quantitative study of the electrostatic potential on the molecular surface, topological analysis based on Bader's theory, and the EDA-NOCV method. Unlike (O2N)2CC(NH2)H2N⋯Cp2MCH3+ complexes, which exhibit ...
Wang, Weijian Feng, Yong Li, Xiaoyang
Published in
Journal of molecular graphics & modelling
Considering the long-term working performance of recycled concrete (RC) members, there is a need to compensate for the performance deficiencies of RC. In this study, the mechanical properties of RC were improved by two different modification methods, and the reinforcement effects of RC modified by Silane Coupling Agent (KH560)/Ethylene vinyl acetat...
Cui, Peng Yuan, Shideng Zhang, Heng Yuan, Shiling
Published in
Journal of molecular graphics & modelling
Understanding the mechanisms of viscosity enhancement in crude oil phases is crucial for optimizing extraction and transportation processes. The enhanced viscosity mechanism of crude oil phase can be attributed to the intricate intermolecular interactions between asphaltene molecules. However, the molecular mechanism of the viscosification of aspha...
Zhang, Zhiqi Tao, Zhong Zhang, Yi Wu, Lei Liao, Shixiong Zhao, Zhiman Ghafar, Wahab Abdul
Published in
Journal of molecular graphics & modelling
While surfactants are widely used in phosphogypsum, their interactions with the phosphogypsum-water interface remain unclear. This study investigates the impact of three types of surfactants, namely polycarboxylate-based surfactant (PCE-TPEG), naphthalene-based surfactant (NS), and melamine-based surfactant (MS), on the performance of phosphorus bu...
Xu, Biyu Liang, Luguang Jiang, Yirong Zhao, Zuguo
Published in
Journal of molecular graphics & modelling
Drug resistance to Bruton's Tyrosine Kinase (BTK) inhibitors presents a challenge in treating B-cell malignancies, and the mechanism behind drug resistance remains unclear. In this study, we focused on the BTK L528W mutation and investigated the underlying mechanisms of resistance to ibrutinib (including prototype and its active metabolite from, PC...
Zhu, Pengcheng Zhang, Xingbin Wang, Shufen Zhu, Yongliang
Published in
Journal of molecular graphics & modelling
In this paper, the first-principle calculations of the lateral heterojunction model synthesized by hBN-Graphene were carried out, and it was found that the bandgap of graphene varied with the change in the proportion of hBN, and the bandgap was best regulated with a bandgap of 1.177 eV when the proportion of hBN was 66.67 %. At this time, the adsor...
Shakouri, Soheila Khalili, Behzad Nikpasand, Mohammad Kefayati, Hasan
Published in
Journal of molecular graphics & modelling
Optical and electronic characteristics of the graphene nanosheets (GNS) could be altered by some structural defects such as double-vacancy and Stone-Wales ones. The physisorption manner of [MPI][BF4], [MPT1][BF4], [MPT2][BF4], and [MPTT][BF4] ionic liquids on intact and defective GNS surfaces were investigated using M06-2X/cc-pVDZ computational met...
Baruah, Indrani Borgohain, Gargi
Published in
Journal of molecular graphics & modelling
The thermal stability of a protein is an important concern for its practical application in food processing industries. In this study, we have carried out classical molecular dynamics simulations to systematically investigate the effect of NADES (natural deep eutectic solvent) on the stabilization of the protein β-Lactoglobulin (BLG) at different t...
Sappidi, Praveenkumar Gupta, Prashant Kumar
Published in
Journal of molecular graphics & modelling
This manuscript presents the all-atom molecular dynamics simulations to investigate intermolecular structure and solvation thermodynamics of Na+ ion in two different ammonium-based protic ionic liquids (1) Butyl Ammonium hydrogen bisulfate [BA+][HSO4-], (2) Tri-butyl ammonium hydrogen bisulfate [TBA+][HSO4-]. The ionic liquid [BA+][HSO4-] show a mo...
Chokbunpiam, Tatiya Fritzsche, Siegfried Ploymeerusmee, Tanawut Chanajaree, Rungroj Thompho, Somphob Janke, Wolfhard Hannongbua, Supot
Published in
Journal of molecular graphics & modelling
Four well-suited porous materials for the selective adsorption of the most prominent CFC, which is CCl2F2, from the air are carbon nanotubes CNT (9,9) and CNT (11,11), NaY zeolite, and the Metal Organic Framework MIL-125(Fe). The adsorption has been investigated through molecular simulations. Simulation results and theoretical considerations show t...
