Pradana, Irwansyah Putra (2019) Molecular Simulation of Carbon Dioxide Trapping: Condensation and Absorption Behaviors. Magister thesis, Universitas Brawijaya.
Abstract
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English Abstract
We report the behaviors of carbon dioxide that are observed in two different and separated trapping system at molecular level using molecular simulation techniques. In this work, molecular dynamics simulations are performed to investigate the condensation behaviors of carbon dioxide, in its pure and mixture system, onto the MgO surface. Isobaric grand-canonical Monte Carlo simulation is performed to investigate the absorption capacity of carbon dioxide clathrate hydrate of ice XVII structure. A constant-pressure of molecular dynamics simulation is performed to investigate the dynamics of carbon dioxide inside ice XVII cavities. A linear rigid body model for carbon dioxide is employed. Methane and noble gases are modeled as spherical Lennard-Jones (LJ) fluid. Nitrogen as linear LJ fluid is modeled as a linear rigid rotor. TIP4P/ice is employed as a water model on ice XVII structure. The MgO structure is modeled with rock-salt configuration, including a spherical LJ model employed for each Mg and O atoms. The MgO membrane is designed either without or with the pore opening. The simulation cell consists of various binary mixture gases on the MgO membrane without the pore opening for condensation cases, whereas the simulation cell consists of carbon dioxide inside ice XVII cavities for absorption cases. The results show that condensation of pure carbon dioxide is observed on the MgO surface. However, the presence of methane can promote the adsorption of carbon dioxide on the MgO surface as a single layer with an ordered configuration, including the presence of noble gases and nitrogen in the mixture. Additionally, the tendency of carbon dioxide adsorption in the simulations was found to be sensitive to the method used for describing the long-range interactions that are originated from the electrostatic effect. In the case of carbon dioxide hydrate of ice XVII structure, the simulation results show that the carbon dioxide-to-water ratio starts at about 1:3.55 under low pressure and ends at about 1:4 under high pressure. The potential energy arising from the interaction between carbon dioxide and water as a function of carbon dioxide molecule displacement inside the cavities shows a cagelike character. However, the free movement of carbon dioxide inside the cavities due to the thermal motion shows that the cavitiy of ice XVII does not have a cagelike character. The orientation of carbon dioxide molecules inside the spiral cavity is shown to be well-ordered.
Other obstract
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| Item Type: | Thesis (Magister) |
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| Identification Number: | TES/546.681 2/PRA/m/2019/041911347 |
| Uncontrolled Keywords: | CARBON DIOXIDE, CONDENSATION, ABSORPTION |
| Subjects: | 500 Natural sciences and mathematics > 546 Inorganic chemistry > 546.6 Groups 8, 9 ,10, 11, 12, 13, 14 > 546.68 Group 14 > 546.681 Carbon > 546.681 2 Carbon compounds |
| Divisions: | S2/S3 > Magister Kimia, Fakultas MIPA |
| Depositing User: | Budi Wahyono Wahyono |
| Date Deposited: | 06 Jan 2020 07:04 |
| Last Modified: | 25 Oct 2021 03:30 |
| URI: | http://repository.ub.ac.id/id/eprint/177566 |
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