| dc.contributor.author | Gulam Razul, Mohamed Shajahan. | en_US |
| dc.date.accessioned | 2014-10-21T12:36:26Z | |
| dc.date.available | 2005 | |
| dc.date.issued | 2005 | en_US |
| dc.identifier.other | AAINR08396 | en_US |
| dc.identifier.uri | http://hdl.handle.net/10222/54725 | |
| dc.description | In the past, systematic studies of the mechanisms of heterogeneous crystal growth, as well as the structure and nature of the solid/liquid interface, have proven somewhat difficult. In this thesis, a novel molecular dynamics simulation methodology has been employed to create conditions allowing steady-state crystal growth/melting to be studied. This methodology is used to examine solid/liquid crystal faces of model atomic potentials (LJ) and ice/water model systems. Extensive sets of simulations were performed with several different potential models exploring different conditions of temperature gradient and growth velocity. Profile functions of various quantities across the interface are key results of these simulations; as measured in the moving frame these functions are effectively averaged over the atomic/molecular detail of the interface and become smooth. This characteristic allows for new ways of interpreting and utilizing profile functions. When the derivative of these profile functions is taken with respect to the z-dimension, consistent peaks that characterize the freezing/melting interfaces are obtained. Consequently, the position and width of an interface are easily identified and quantities such as the interfacial energy are directly obtained. | en_US |
| dc.description | In addition, the mechanisms of crystallization and melting are explored using averaged configurations generated during these steady-state runs, where subsequent tagging and labeling of particles provide many insights into the detailed atomic/molecular behaviour at the freezing and melting interfaces. The interfaces of the atomic and ice/water systems are generally found to be rough and the microscopic structure of the freezing and melting interfaces are observed to be very similar. Large structural fluctuations with solid-like and liquid-like characteristics are apparent in both the freezing and melting interfaces. | en_US |
| dc.description | The behaviour observed at a solid/liquid interface under either growth or melting conditions reflects a competition between ordering and disordering processes. The findings in this thesis are also able to reconcile the different behaviours exhibited by different interfacial measures and to address the onset of asymmetry in the growth rates at high rates of crystal growth/melting. | en_US |
| dc.description | Thesis (Ph.D.)--Dalhousie University (Canada), 2005. | en_US |
| dc.language | eng | en_US |
| dc.publisher | Dalhousie University | en_US |
| dc.publisher | | en_US |
| dc.subject | Chemistry, Inorganic. | en_US |
| dc.title | Computer simulation studies of heterogeneous crystal growth. | en_US |
| dc.type | text | en_US |
| dc.contributor.degree | Ph.D. | en_US |
