Diffusion mechanism and packing of particles into pores
In this work, a three dimensional simulation module was created to determine the transport properties of diffusion. The simulation program was created with the use of Etomica, which is a Java based application programming interface, and Eclipse platform. The program allows the viewing of actual atom...
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| Other Authors: | |
| Format: | Final Year Project (FYP) |
| Language: | English |
| Published: |
2010
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| Online Access: | http://hdl.handle.net/10356/39422 |
| _version_ | 1811695874534801408 |
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| author | He, Benson Wei Jian. |
| author2 | Kwak Sang Kyu |
| author_facet | Kwak Sang Kyu He, Benson Wei Jian. |
| author_sort | He, Benson Wei Jian. |
| collection | NTU |
| description | In this work, a three dimensional simulation module was created to determine the transport properties of diffusion. The simulation program was created with the use of Etomica, which is a Java based application programming interface, and Eclipse platform. The program allows the viewing of actual atom movements in real time, based on the stochastic Monte Carlo method, and the deterministic Molecular Dynamics simulation method. The results of the porosity simulation compared well to theoretical prediction as well as literature data with a maximum percentage difference of 0.1%. The self diffusion coefficient was also determined to have an Arrhenius relationship with temperature and decreases with the rise in density. In addition, it is also found to be increasing with increasing porosity generally in confined structures. For this work, the hard sphere potential model was applied, due to its simplicity, to determine porosity and Lennard-Jones potential was used in the investigation of mean square displacement of atoms, which is used to determine the self diffusion coefficient. |
| first_indexed | 2024-10-01T07:30:24Z |
| format | Final Year Project (FYP) |
| id | ntu-10356/39422 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:30:24Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | ntu-10356/394222023-03-03T15:39:13Z Diffusion mechanism and packing of particles into pores He, Benson Wei Jian. Kwak Sang Kyu School of Chemical and Biomedical Engineering DRNTU::Engineering::Chemical engineering::Chemical processes In this work, a three dimensional simulation module was created to determine the transport properties of diffusion. The simulation program was created with the use of Etomica, which is a Java based application programming interface, and Eclipse platform. The program allows the viewing of actual atom movements in real time, based on the stochastic Monte Carlo method, and the deterministic Molecular Dynamics simulation method. The results of the porosity simulation compared well to theoretical prediction as well as literature data with a maximum percentage difference of 0.1%. The self diffusion coefficient was also determined to have an Arrhenius relationship with temperature and decreases with the rise in density. In addition, it is also found to be increasing with increasing porosity generally in confined structures. For this work, the hard sphere potential model was applied, due to its simplicity, to determine porosity and Lennard-Jones potential was used in the investigation of mean square displacement of atoms, which is used to determine the self diffusion coefficient. Bachelor of Engineering (Chemical and Biomolecular Engineering) 2010-05-24T03:03:38Z 2010-05-24T03:03:38Z 2010 2010 Final Year Project (FYP) http://hdl.handle.net/10356/39422 en Nanyang Technological University 64 p. application/pdf |
| spellingShingle | DRNTU::Engineering::Chemical engineering::Chemical processes He, Benson Wei Jian. Diffusion mechanism and packing of particles into pores |
| title | Diffusion mechanism and packing of particles into pores |
| title_full | Diffusion mechanism and packing of particles into pores |
| title_fullStr | Diffusion mechanism and packing of particles into pores |
| title_full_unstemmed | Diffusion mechanism and packing of particles into pores |
| title_short | Diffusion mechanism and packing of particles into pores |
| title_sort | diffusion mechanism and packing of particles into pores |
| topic | DRNTU::Engineering::Chemical engineering::Chemical processes |
| url | http://hdl.handle.net/10356/39422 |
| work_keys_str_mv | AT hebensonweijian diffusionmechanismandpackingofparticlesintopores |