Type of Document	Master's Thesis
Author	Sharma, Alok
URN	etd-02052006-105949
Title	Molecular Dynamics simulation of rock and clay minerals to estimate their mechanical properties
Degree	Master of Science
Department	Civil Engineering
Advisory Committee	Advisor Name Title Gutierrez, Marte S. Committee Chair Batra, Romesh C. Committee Member Dove, Joseph E. Committee Member
Keywords	Molecular dynamics Palygorskite Clay lamella Granitic rocks
Date of Defense	2006-01-25
Availability	restricted
Abstract Macroscopic analyses of rocks have produced acceptable results for many problems. These problems are simple, involving normal conditions. But a need is arising to study these rocks under extreme conditions, like high temperatures, projectile penetration and extreme pressures. Behavior of rocks under these conditions cannot be predicted using common macroscopic analyses at normal conditions. Nanostructure of the rock governs the behavior of rock under such situations. Hence, there is a need to study these materials using micro molecular mechanics. There is also a theory that failure in a rock mass is governed by the formation and propagation of microscopic cracks. The development of these can be observed and studied using the nanoscale analyses. A new science is emerging which deals with manipulating the nanostructure of materials. It may be possible in near future to improve the properties of materials into more desirable ones, by changing their nanofabric. These prospects make the nanoscopic analyses of rocks very intriguing. This research aims at developing methods to analyze rocks, clays and other geotechnical materials to study their nanolevel properties. Molecular Dynamics simulation is the most commonly used method in molecular mechanics. A software program TINKER was used for developing the simulation. Using this, MD simulation was performed on a (14,1) carbon nanotube for validation purposes. Later on simulations were performed on rock minerals such as quartz, albite and calcite and clays such as kaolinite and palygorskite. The simulated results are compared with published data on mechanical properties of rock and clay minerals.
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