Modeling of nitrogen adsorption phenomena in amorphous silica using molecular dynamics method

Fatriansyah, Jaka Fajar; Dhaneswara, Donanta; Abdurrahman, Muhammad Hanif; Kuskendrianto, Falah Riski; Yusuf, Mukramah

doi:10.1063/1.5132651

Cited by 3 publications

(16 citation statements)

References 9 publications

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“…Instead, in ref. [ 49 ], the hierarchy for the values of ε is not respected and the parameters of the LJ potential have been defined using the Lorentz and Berthelot combination rules. In this case, the C 6 coefficient for the N atom interacting with the SiO 2 unit amounts to 3.41 ×10 4 meV Å 6 .…”

Section: Methodsmentioning

confidence: 99%

Scattering of N2 Molecules from Silica Surfaces: Effect of Polymorph and Surface Temperature

Rutigliano

Pirani

2022

Molecules

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The inelastic scattering of N2 molecules from silica surfaces, taken at 100 K, has been investigated by adopting a semiclassical collision model in conjunction with the appropriate treatment of the long-range interaction forces. Such forces promote the formation of the precursor state that controls all basic elementary processes occurring at the gas–surface interphase. The probabilities for the different elementary surface processes triggered by quartz are determined and compared with those recently obtained for another silica polymorph (cristobalite). In addition, the final roto-vibrational distributions of N2 molecules undergoing inelastic scattering have been characterized. N2 molecules, impinging on both considered surfaces in low-medium vibrational states, preserve the initial vibrational state, while those inelastically scattered are rotationally excited and translationally colder. The surface temperature effect, investigated by raising the temperature itself from 100 K up to 1000 K, emerges more sharply for the cristobalite polymorph, mainly for the molecules impinging in the ground roto-vibrational state and with low collision energies.

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Section: Methodsmentioning

confidence: 99%

Scattering of N2 Molecules from Silica Surfaces: Effect of Polymorph and Surface Temperature

Rutigliano

Pirani

2022

Molecules

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“…As it can be seen, at the start of the simulation, all Cl − anions are within the COF layers. However, as time is spent, they are substituted with 99 TcO 4…”

Section: Conformational Change Of Molecules Aftermentioning

confidence: 99%

“…98 Herein, the potential of Leonard Jones was used, and the adsorption isotherms were obtained in 278 and 298 K. The obtained data fit well with BET isotherms, but the results were 30 performance tends to be better than that of the fixed charge model, with just a minor increase in computational effort. Fatriansyah et al 99 succeeded in investigating the phenomenon of nitrogen adsorption on amorphous silica using MD simulations. They also studied the isotherm state using MD simulations in the analysis.…”

Section: Extract Adsorption Isotherm With MDmentioning

confidence: 99%

“…where a and b represent the van der Waals nitrogen coefficient, R is the global gas constant, and V m is the volume of nitrogen molecules. 99 Recently, Angelis et al 100 predicted the adsorption isotherm of sodium-dodecyl-sulfate (SDS) molecules on alumina nanoparticles using MD simulation and Langmuir's adsorption theory. These computations require free-energy calculations of the SDS molecule onto the alumina to find the free-energy barriers and the most probable occurrence.…”

mentioning

confidence: 99%

“…However, as time is spent, they are substituted with99 TcO 4− ions which can be determined clearly by trajectory monitoring 60. After immersing the structure of SCU-COF-1 in an aqueous99 TcO 4− solution, a substantial number of99 TcO 4 − anions that had previously dispersed in the aqueous solution were quickly adsorbed into the inside of SCU-COF-1. Several Cl − anions that had previously resided in the pores of SCU-COF-1 were desorbed from the solid structure during the process.…”

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confidence: 99%

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Elucidating the Sorption Mechanisms of Environmental Pollutants Using Molecular Simulation

Mousavi

Shadman

Habibi

et al. 2023

Ind. Eng. Chem. Res.

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With the global expansion of industrial activities, the entry of various pollutants into the environment has remained a serious issue. One of the best ways to remove these pollutants is to use the adsorption method. Understanding adsorption mechanisms to improve and optimize adsorbents are pivotal for adsorbent development. In this study, the application of molecular simulation in developing various adsorbents has been reviewed. A variety of molecular simulation methods such as molecular dynamics (MD), density functional theory (DFT), hybrid quantum and classical molecular dynamics (QM/MM), ab initio molecular dynamics (AIMD), and coarse-grained molecular dynamics have been used to study these processes. Although hardware limitations prevented researchers from using this method for real systems, this problem has been solved thanks to the development of computing power units (CPUs) and graphic processing units (GPUs). Due to the increasing use of molecular simulations, an attempt has been made to review previous work in this field. Investigations were conducted on various capabilities of molecular simulations in studying the adsorption process and its limitations. In addition to lowering the cost and time of industrial research, this study advances molecular simulations in academic studies. These simulations can reveal the mechanisms underlying adsorption and the selection, development, and design of suitable adsorbents and adsorption processes. Although investigating the adsorption mechanisms for the selection and design of the process is a complicated problem, this work tends to shed light on almost all types of molecular simulations and their applications in studying the adsorption process of removing various environmental pollutants by various adsorbents.

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The effect of temperature and pressure on nitrogen adsorption in amorphous silica

Fatriansyah

Dhaneswara

Kuskendrianto

et al. 2021

J. Phys.: Conf. Ser.

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Nitrogen is an element that is widely found in nature can be used as a gas that is absorbed to help characterize materials, especially on the surface of the material. According to Brunauer – Emmet - Teller (BET) is a theory where nitrogen is used as a gas characterizing material because of its ability to high purity and can interact with solid elements and inert. BET can only produce quantitative data and does not show adsorption phenomena. Molecular dynamics simulation is conducted to observe the phenomena during nitrogen adsorption in amorphous silica, a porous material with a large surface area. In this study, the molecular dynamics simulations are arranged in a state of isotherm, where the temperature used is three variables: 77 K, 100 K, and 150 K in the variation of pressure used 1, 3, 5, 7, and 10 atm for each equilibrium. In molecular dynamics simulation to simulate the interaction between atoms based on Coulomb force is using Lennard-Jones Potential. Based on the simulation results obtain, it was found that at 77 K temperature had the optimal ability to adsorb nitrogen compared to 100 K and 150 K. The higher the pressure given in the system, it will increase the amount of nitrogen adsorbed.

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Modeling of nitrogen adsorption phenomena in amorphous silica using molecular dynamics method

Cited by 3 publications

References 9 publications

Scattering of N2 Molecules from Silica Surfaces: Effect of Polymorph and Surface Temperature

Scattering of N2 Molecules from Silica Surfaces: Effect of Polymorph and Surface Temperature

Elucidating the Sorption Mechanisms of Environmental Pollutants Using Molecular Simulation

The effect of temperature and pressure on nitrogen adsorption in amorphous silica

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