Computational analysis of anionic dyes adsorption on the kaolinite (001) surface: Combination of quantum chemical calculations and molecular simulation methods DOI
Otheman Amrhar, Ahmed El Yacoubi

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1236, P. 114573 - 114573

Published: April 1, 2024

Language: Английский

Molecular dynamics simulation of Pt@Au nanoalloy in various solvents: Investigation of solvation, aggregation, and possible coalescence DOI Creative Commons
Majid Namayandeh Jorabchi, Mohsen Abbaspour, Elaheh K. Goharshadi

et al.

Journal of Materials Research and Technology, Journal Year: 2023, Volume and Issue: 26, P. 2863 - 2880

Published: Aug. 12, 2023

In this work, a pair of core-shell Pt@Au nanoalloy particles with 309 atoms was simulated in various solvents, including water, benzene, ethanol, water+benzene, and 1-butyl-1,1,1-trimethylammonium methanesulfonate [N1114][C1SO3] ionic liquid (IL) at 300 K atmospheric pressure. We investigated the aggregation possible coalescence Au-Pt nanoalloys using some thermodynamic, dynamic, structural simulation results. Our results showed that tendency for is greater water benzene+water systems than other solvents. This weaker solvents IL, benzene (weakest benzene). also there very small change structure different even after 100 ns time. Also, does not occur between two (Pt@Au)309 nanoalloys. indicated have lower solvation energy It found IL has higher The dynamic self-diffusion coefficients diffusion values IL. effects nanocluster shape core by simulating truncated octahedral (Au)374 pure icosahedral (Au)309 nanoclusters water. despite nanoalloy, approached each other, occurred.

Language: Английский

Citations

10
Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents DOI Creative Commons

Iman Salahshoori,

Alireza Baghban, Amirhosein Yazdanbakhsh

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(43), P. 30071 - 30085

Published: Jan. 1, 2023

In recent years, deep eutectic solvents (DESs) have garnered considerable attention for their potential in carbon capture and utilization processes. Predicting the dioxide (CO

Language: Английский

Citations

10
A comprehensive study on transport behaviour and physicochemical characteristics of PU/based 3-phase mixed matrix membranes: Effect of [HNMP][HSO4] ionic liquid and ZnO nanoparticles DOI
Morteza Asghari,

Iman Salahshoori,

Saeede Salmani

et al.

Separation and Purification Technology, Journal Year: 2023, Volume and Issue: 335, P. 126099 - 126099

Published: Dec. 21, 2023

Language: Английский

Citations

10
Unveiling siliborophene's potential as an anode material for advancing Li ion batteries: DFT and ab-initio molecular dynamics DOI

Zahra Tabandeh,

Farideh Zergani,

Somayeh Ghasemi

et al.

Journal of Energy Storage, Journal Year: 2023, Volume and Issue: 76, P. 109640 - 109640

Published: Nov. 21, 2023

Language: Английский

Citations

9
Computational analysis of anionic dyes adsorption on the kaolinite (001) surface: Combination of quantum chemical calculations and molecular simulation methods DOI
Otheman Amrhar, Ahmed El Yacoubi

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1236, P. 114573 - 114573

Published: April 1, 2024

Language: Английский

Citations

3