Ali ZAOUI

@article{ZHANG2023130107,

title = {Interlayer adsorption of cationic dye on cationic surfactant-modified and unmodified montmorillonite},

author = {Li-Lan Zhang and Ali Zaoui and Wassila Sekkal and YuanYuan Zheng},

url = {https://www.sciencedirect.com/science/article/pii/S030438942201901X},

doi = {https://doi.org/10.1016/j.jhazmat.2022.130107},

issn = {0304-3894},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Journal of Hazardous Materials},

volume = {442},

pages = {130107},

abstract = {Water pollution by toxic organic dyes is one of the most critical health and environmental problems worldwide. By means of molecular dynamics method, the present work aims to evaluate the applicability of montmorillonite (Mt) modified by hexadecyltrimethylammonium cations (HDTMA+) compared to unmodified Na-Mt for the adsorption of cationic methylene blue (MB) dye. The results showed that the adsorption energy of MB on both HDTMA-Mt and Na-Mt absorbent ranged from − 100 to − 250 kJ/mol, indicating the effectiveness of two types of adsorbents in dye water treatment. The highest adsorption energy was found at w = 50% in each adsorbent system. Adsorption mechanisms of MB depend on molecular orientations, which is influenced by the surfactant and water content. The adsorption mechanism of MB is chemisorption dominated by strong electrostatic interaction between CH3 groups of MB and oxygen atoms of Mt surfaces. Besides, physisorption also plays a minor role in MB orientations. It is found that the existence of cationic surfactants can slightly improve the adsorption capacity of MB only at higher water content through enlarging the interlayer space of Mt and reducing mobility of MB. However, there will be a negative impact on the reduction of adsorption sites for dyes especially at low water content. Our results provide a possible application for swelling clay minerals being a promising adsorbent for dyes-surfactants co-existing wastewater treatment.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2023Article de journal ER1

Auteurs : Sekkal, Wassila; Izadifar, M.; Zaoui, Ali; Ukrainczyk, N.; Koenders, E.

Theoretical investigation of protective graphene-coated metakaolin geopolymer interface under moisture and chemical composition effects

Dans: Powder Technology, vol. 430, p. 119007, 2023, (ACL).

Liens

2023Article de journal ER1

Auteurs : Zhang, Li-Lan; Zaoui, Ali; Sekkal, Wassila

Synthesis of a chitosan-clay nanomembrane by pH control and its thermal stability in aqueous environments

Dans: Applied Clay Science, vol. 243, p. 107089, 2023, (ACL).

Liens

2023Article de journal ER1

Auteurs : Zhu, Xiao-Dong; Zaoui, Ali; Sekkal, Wassila

Theoretical process of rubber nano-coating on calcium silicate hydrate film for durable cementitious materials

Dans: Construction and Building Materials, vol. 397, p. 132441, 2023, (ACL).

Liens

2023Article de journal ER1

Auteurs : Izadifar, Mohammadreza; Sekkal, Wassila; Dubyey, Liliya; Ukrainczyk, Neven; Zaoui, Ali; Koenders, Eduardus

Theoretical Studies of Adsorption Reactions of Aluminosilicate Aqueous Species on Graphene-Based Nanomaterials: Implications for Geopolymer Binders

Dans: ACS Applied Nano Materials, vol. 6, no. 18, p. 16318-16331, 2023, (ACL).

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2023Article de journal ER1

Auteurs : Yan, Zhu; Zaoui, Ali; Zaïri, Fahmi

Physical and mechanical properties of vulcanized and filled rubber at high strain rate

Dans: Chinese Journal of Physics, vol. 86, p. 12-23, 2023, (ACL).

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2023Article de journal ER1

Auteurs : Wei, Peng-chang; Xiong, Yong; Zheng, Yuanyuan; Zaoui, Ali; Yin, Zhen-Yu; Niu, Weiwei

Nanoscale friction at the quartz-quartz/kaolinite interface

Dans: Colloids and Surfaces A: Physicochemical and Engineering Aspects, vol. 676, p. 132296, 2023, (ACL).

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2023Article de journal ER1

Auteurs : Wei, Peng-Chang; Zheng, Yuanyuan; Zaoui, Ali; Yin, Zhen-Yu

Atomistic study on thermo-mechanical behavior and structural anisotropy of montmorillonite under triaxial tension and compression

Dans: Applied Clay Science, vol. 233, p. 106817, 2023, (ACL).

Liens

2023Article de journal ER1

Auteurs : Zhang, Li-Lan; Zaoui, Ali; Sekkal, Wassila; Zheng, Yuanyuan

Interlayer adsorption of cationic dye on cationic surfactant-modified and unmodified montmorillonite

Dans: Journal of Hazardous Materials, vol. 442, p. 130107, 2023, (ACL).

Liens

2022Article de journal ER1

Auteurs : Ahmed, H. Maiz Hadj; Benaissa, H.; Zaoui, Ali; Ferhat, M.

Exploring original properties of GaN-BN alloys using high-throughput ab initio computation

Dans: Optik, vol. 261, p. 169166, 2022, (ACL).

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2022Article de journal ER1

Auteurs : Sekkal, Wassila; Zaoui, Ali

High strength metakaolin-based geopolymer reinforced by pristine and covalent functionalized carbon nanotubes

Dans: Construction and Building Materials, vol. 327, p. 126910, 2022, (ACL).

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2022Article de journal ER1

Auteurs : Benyahia, N.; Menad, A.; Zaoui, Ali; Ferhat, M.

Crystal phase induced direct band-gap modifications in bulk GaP and GaAsP

Dans: Solid State Communications, vol. 341, p. 114584, 2022, (ACL).

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2022Article de journal ER1

Auteurs : Yan, Zhu; Guo, Qiang; Zaïri, Fahmi; Zaoui, Ali

A multi-scale plastic-damage model for strain-induced morphological anisotropy in semi-crystalline polyethylene

Dans: International Journal of Non-Linear Mechanics, vol. 147, p. 104238, 2022, ISSN: 0020-7462, (ACL).

Résumé | Liens

@article{YAN2022104238,

title = {A multi-scale plastic-damage model for strain-induced morphological anisotropy in semi-crystalline polyethylene},

author = {Zhu Yan and Qiang Guo and Fahmi Zaïri and Ali Zaoui},

url = {https://www.sciencedirect.com/science/article/pii/S0020746222002086},

doi = {https://doi.org/10.1016/j.ijnonlinmec.2022.104238},

issn = {0020-7462},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {International Journal of Non-Linear Mechanics},

volume = {147},

pages = {104238},

abstract = {In this article, we present a multi-scale plastic-damage model for strain-induced morphological anisotropy in semi-crystalline polyethylene formulated within a continuum-based micromechanical framework. The crystallographic shear in the crystalline lamellae and the molecular alignment/relaxation of the amorphous phase are two underlying inelastic processes integrated in the constitutive representation. The cavitation damage accumulation related to the progressive nucleation and anisotropic growth of nano-sized cavities in the amorphous phase is also integrated and treated separately for the elastic–viscoplastic intermolecular interactions and for the viscohyperelastic network interactions. The mechanical coupling between the deformation modes in the amorphous and crystalline domains is obtained by considering the crystalline–amorphous interfacial interaction in the micro-macro homogenization procedure. We compare the model output to tensile experimental observations from the literature of high-density polyethylene, in terms of stress–strain response and inelastic volumetric strain, during stretching and stretching-retraction-recovery sequences upon large-strain plastic deformation at different strain rates and temperatures. We analyze the effect of strain-induced morphological anisotropy on the internal cavitation damage distributions by means of pole figures. The key role of the cavitation damage on the macroscopic and internal responses is studied.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2022Article de journal ER1

Auteurs : Yan, Zhu; Zaoui, Ali; Zaïri, Fahmi

Uniaxial stretching and shape memory behavior of branched amorphous polyethylene

Dans: Chinese Journal of Physics, vol. 79, p. 6-12, 2022, ISSN: 0577-9073, (ACL).

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2022Article de journal ER1

Auteurs : Bendeddouche, A.; Menad, A.; Zaoui, Ali; Ferhat, M.

Unusual crystal phases of noble metals Ir, Os, and hardness of Ir-Os systems from high throughput density functional calculations

Dans: Results in Physics, vol. 34, p. 105325, 2022, ISSN: 2211-3797, (ACL).

Résumé | Liens

@article{BENDEDDOUCHE2022105325,

title = {Unusual crystal phases of noble metals Ir, Os, and hardness of Ir-Os systems from high throughput density functional calculations},

author = {A. Bendeddouche and A. Menad and Ali Zaoui and M. Ferhat},

url = {https://www.sciencedirect.com/science/article/pii/S2211379722001085},

doi = {https://doi.org/10.1016/j.rinp.2022.105325},

issn = {2211-3797},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Results in Physics},

volume = {34},

pages = {105325},

abstract = {The platinum-group elements (PGMs) owing their high chemical stability, and unique properties, have recently attracted great research interest in various promising applications. Herein using state-of-the-art first-principles evolutionary algorithms, we explore the thermodynamic and mechanical properties of Ir, Os, and their alloys. Hitherto unknown polytype-phases of Ir (6H, 4H, 2H) and Os (6H, 4H) have been predicted, two of these (4H-Ir, and 4H-Os) were recently observed experimentally. Os and, to more extent, Ir polytypes divulge weak thermodynamic instabilities. Phonon dispersion and elastic constants calculations were carried out to demonstrate the dynamical and mechanical stabilities of these phases. For the Ir-Os alloys, four ordered structures (Pm-3 m (IrOs3, Ir3Os), P-6 m2 (IrOs), P-3 m1 (IrOs2)) have been predicted, which are found mechanically and dynamically stables and manifest insignificantly thermodynamic instabilities. Furthermore, our obtained results show that Ir-Os systems evince outstanding mechanical properties, IrOs3 has high bulk modulus (∼421GPa), large shear modulus (∼266GPa), and Young’s modulus (659 GPa); whereas IrOs2 possesses a remarkable large elastic constants C11 (779GPa) and C33 (814GPa). The anisotropic calculations show that IrOs3 exhibits that greatest anisotropy in the universal elastic anisotropy index AU, shear modulus (AG) and Young’s modulus (AE); while IrOs2 has the smallest elastic anisotropy. Moreover, IrOs3 reveals distinguished hardness of 27.6GPa, which is 3% weaker than 2H-Os (28.6GPa), and is so far one of the hardest materials among the PGMs binary alloys.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2022Article de journal ER1

Auteurs : Zhu, Xiao-Dong; Zaoui, Ali; Sekkal, Wassila

Wettability and work of adhesion of water nanodroplet on (001) surface of cement paste

Dans: Cement and Concrete Research, vol. 159, p. 106896, 2022, ISSN: 0008-8846, (ACL).

Résumé | Liens

2022Article de journal ER1

Auteurs : Wei, Peng-Chang; Zhuang, Daoyang; Zheng, YuanYuan; Zaoui, Ali; Ma, Wei

Temperature and pressure effect on tensile behavior of ice-Ih under low strain rate: A molecular dynamics study

Dans: Journal of Molecular Liquids, vol. 355, p. 118945, 2022, ISSN: 0167-7322, (ACL).

Résumé | Liens

@article{WEI2022118945,

title = {Temperature and pressure effect on tensile behavior of ice-Ih under low strain rate: A molecular dynamics study},

author = {Peng-Chang Wei and Daoyang Zhuang and YuanYuan Zheng and Ali Zaoui and Wei Ma},

url = {https://www.sciencedirect.com/science/article/pii/S0167732222004834},

doi = {https://doi.org/10.1016/j.molliq.2022.118945},

issn = {0167-7322},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Journal of Molecular Liquids},

volume = {355},

pages = {118945},

abstract = {The mechanical behavior of ice is complex, especially with the effect of temperature and pressure, which may significantly affect the safety in various engineering, where slow deformation of ice may bring more hidden, sudden, and severe damage. The mechanical behavior of ice-Ih under a low strain rate with the effect of temperature and confining pressure is still unclear, especially at the nanoscale. In this work, the tensile behavior of ice-Ih is investigated using Molecular Dynamics simulation method. The tensile test of ice-Ih was all performed along the y-direction ([010] crystal orientation) with a constant strain rate of 1 × 108 s−1. The effect of temperature (73 to 270 K with 1 atm), as well as the confining pressure (1 atm to 200 MPa, combined with 100 K, 150 K, 200 K, and 250 K) on the tensile behavior of ice-Ih, was studied, respectively. The tensile stress–strain response under different temperatures was obtained, and the linear relationship of temperature and Young’s modulus was consistent with other previous studies. The tensile strength of ice-Ih decreased linearly with increasing temperature under low strain rate, which is quite different from the cases under high strain rate. The solid-solid phase transition was observed at 73 ∼ 140 K, and the solid-liquid phase transition at 150 ∼ 270 K, where more energy is required in completely solid-liquid phase transition at 250 ∼ 270 K than solid-solid phase transition at 73 ∼ 140 K. The evolution of total potential energy increment and structural failure with strain significantly depended on the phase transition of ice-Ih. Moreover, the ice-Ih is earlier and more likely to be melted at higher confining pressure.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2022Article de journal ER1

Auteurs : Wei, Peng-Chang; Zheng, YuanYuan; Xiong, Yong; Zhou, Shengbiao; Al-Zaoari, Kamal; Zaoui, Ali

Effect of water content and structural anisotropy on tensile mechanical properties of montmorillonite using molecular dynamics

Dans: Applied Clay Science, vol. 228, p. 106622, 2022, ISSN: 0169-1317, (ACL).

Résumé | Liens

@article{WEI2022106622,

title = {Effect of water content and structural anisotropy on tensile mechanical properties of montmorillonite using molecular dynamics},

author = {Peng-Chang Wei and YuanYuan Zheng and Yong Xiong and Shengbiao Zhou and Kamal Al-Zaoari and Ali Zaoui},

url = {https://www.sciencedirect.com/science/article/pii/S0169131722002174},

doi = {https://doi.org/10.1016/j.clay.2022.106622},

issn = {0169-1317},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Applied Clay Science},

volume = {228},

pages = {106622},

abstract = {The mechanical behavior of montmorillonite is sensitive to water content and structural anisotropy. In this study, the evolution of atomic structure and mechanical behavior of different hydrated montmorillonite under tension has been investigated using Molecular Dynamics simulations. External deformation has been applied to montmorillonite with a strain rate of 5 × 10−7 fs−1 for uniaxial tensile test, stretched along directions parallel (x- and y-direction) and perpendicular (z-direction) to the clay sheets. The bond-breakage criterion based on the radial distribution function of atom pairs and the evolution of broken bonds with tensile strain, were applied to explore the deformation and failure mechanism of the montmorillonite-water system. Simulation results indicated that the water content increased, causing a decrease in the ultimate tensile strength and Young's modulus, as well as more and more plasticity for montmorillonite, especially in z-direction. Moreover, the sequence of tensile mechanical strength was y > x > z. Stretching along the x- and y-direction, fractures occurred in the silicon‑oxygen tetrahedral and aluminum‑oxygen octahedral sheets, where the aluminum‑oxygen bond was easier to be broken, and the normalized number of total broken bonds in the y-direction was superior to the x-direction. Stretching along the z-direction, only the hydrogen bonds in the interlaminar space were broken. In terms of three directions, the anisotropy behavior was found in ultimate tensile strength, Young's modulus, residual tensile strength, and the evolution of broken bonds.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2021Article de journal ER1

Auteurs : Laanaiya, Majdouline; Bouibes, A; Zaoui, Ali

Ground state properties of fluorine from DFT-hybrid functional

Dans: Vacuum, vol. 187, 2021.

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2021Article de journal ER1

Auteurs : Tunega, D; Zaoui, Ali

Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study

Dans: Surface Science, vol. 706, 2021.

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