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dc.contributor.authorSharma, Aloken_US
dc.description.abstractMacroscopic 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.en_US
dc.publisherVirginia Techen_US
dc.rightsI hereby certify that, if appropriate, I have obtained and attached hereto a written permission statement from the owner(s) of each third party copyrighted matter to be included in my thesis, dissertation, or project report, allowing distribution as specified below. I certify that the version I submitted is the same as that approved by my advisory committee. I hereby grant to Virginia Tech or its agents the non-exclusive license to archive and make accessible, under the conditions specified below, my thesis, dissertation, or project report in whole or in part in all forms of media, now or hereafter known. I retain all other ownership rights to the copyright of the thesis, dissertation or project report. I also retain the right to use in future works (such as articles or books) all or part of this thesis, dissertation, or project report.en_US
dc.subjectMolecular dynamicsen_US
dc.subjectClay lamellaen_US
dc.subjectGranitic rocksen_US
dc.titleMolecular Dynamics simulation of rock and clay minerals to estimate their mechanical propertiesen_US
dc.contributor.departmentCivil Engineeringen_US
dc.description.degreeMaster of Scienceen_US
thesis.degree.nameMaster of Scienceen_US
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen_US
thesis.degree.disciplineCivil Engineeringen_US
dc.contributor.committeechairGutierrez, Marte S.en_US
dc.contributor.committeememberBatra, Romesh C.en_US
dc.contributor.committeememberDove, Joseph E.en_US

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