Molecular Dynamics simulation of rock and clay minerals to estimate their mechanical properties

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.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Civil Engineering

Department dc:contributor.department

Civil Engineering

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

2006

Author dc:creator

• Sharma, Alok

Chair dc:contributor.committeechair

• Gutierrez, Marte S.

Committee members dc:contributor.committeemember

• Batra, Romesh C.
• Dove, Joseph E.

• Molecular dynamics
• Palygorskite
• Clay lamella
• Granitic rocks

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Dc Identifier Other

etd-02052006-105949

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/40928