Molecular dynamics study on the liquid phosphorus tribromide by applying force-fields derived from quantum chemical approach

Ghalami‐Choobar, Bahram; Moghadam, Homa; Shafaghat-Lonbar, Mojgan

doi:10.1016/j.molliq.2016.09.078

Cited by 5 publications

(2 citation statements)

References 18 publications

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“…Figure 2a shows the SEM images for materials 3D-rGO0, 5, 10, and 25. Due to the pressure and temperature 37 3.8435 0.08583 0 O (phosphate) 36 3.166 0.1553 −0.75 O (epoxi) 38 3.166 0.1553 −0.36 O (hydroxyl) 38 3 provided during the synthesis, we observed a three-dimensional structure formed by the disordered bonding of the reduced GO sheets. It is evident from the analysis of the figures that the greater the amount of reducing agent added during the synthesis, the more compact the structure and the smaller the pores.…”

Section: The Physical Aspect and Materials Characterizationmentioning

confidence: 90%

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Côrtes,

Bitencourt Leão,

Reis

et al. 2024

Langmuir

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To prevent eutrophication, controlling the phosphate concentration levels is one of the most important issues in surface water management. One of the most utilized methods is phosphate adsorption. However, its application faces a bottleneck due to the unclear understanding of adsorption and interaction mechanisms. The present work unlocks the phosphorus adsorption mechanisms in three-dimensional reduced graphene oxide with different reduction levels and pore sizes to remove phosphate from water using experiments and multiscale simulations. Experiments were performed to evaluate the influence of pH, ionic strength, and temperature on the adsorption. Molecular Dynamics and Ab Initio simulations evaluated the influence of the pore size and oxidation degrees of the materials. We show that the adsorption capacity of the materials increases with increasing pH and ionic strength and decreasing temperature. It is observed that the more oxidized the material and the less compact the structure, the better the adsorption. These results are theoretically explained in terms of the interaction of functional groups and the clustering of phosphate ions, which results in better adsorption in materials with larger pores. The underlying mechanisms for the 3D-reduced graphene oxide performance were confirmed by spectroscopy analysis. All the results show that 3D-reduced graphene oxide can sorb phosphate in different complex water remediation systems with characteristics that can be modulated by changing the material synthesis method.

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Section: The Physical Aspect and Materials Characterizationmentioning

confidence: 90%

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Côrtes,

Bitencourt Leão,

Reis

et al. 2024

Langmuir

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show abstract

“…12–14 Recently, scientists have reported excellent nontoxicity and biocompatibility for boron nitride nanotubes and nanosheets. 15–19 A molecular dynamics simulation on boron nitride nanosheet interaction with the membranes of cells was performed by Hilder et al 20 Additionally, Mateti et al 21 examined the possible biological applications of BNNSs. They suggested that the size and structure of the nanosheet changes the BNNS biocompatibility.…”

Section: Introductionmentioning

confidence: 99%

Improved delivery and competitive adsorption of paclitaxel and mitomycin C anticancer drugs on boron nitride nanoparticles: a molecular dynamics insight

Mashatooki

Ghalami‐Choobar

2022

Phys. Chem. Chem. Phys.

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Investigation on the condensation process of HFO refrigerants by molecular dynamics simulation

Liu

Wang

2019

Journal of Molecular Liquids

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Molecular dynamics study on the liquid phosphorus tribromide by applying force-fields derived from quantum chemical approach

Cited by 5 publications

References 18 publications

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Improved delivery and competitive adsorption of paclitaxel and mitomycin C anticancer drugs on boron nitride nanoparticles: a molecular dynamics insight

Investigation on the condensation process of HFO refrigerants by molecular dynamics simulation

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