Masters Theses


Vidit Singh

Keywords and Phrases

Lubricants; Molecular dynamic simulation; Multiple alkylated cyclopentanes; Space liquid lubricants


"Lubricants are substances used for reducing friction wear tear and energy losses between two moving bodies. For space applications, normal lubricants cannot be used as they cannot survive the harsh and demanding conditions of space. Multiple Alkylated Cyclopentanes (MACs) have been utilized as space lubricants in recent times with tremendous results. NASA uses the MACs for their missions in space, in particular 1,3,4- tri-(2-octyldodecyl) cyclopentane sold by Nye Lubricants under the name of PennzaneTM.

In this research, an effort has been made to identify appropriate potential models for simulating Pennzane molecules and to develop MD simulation codes to construct realistic model systems comprising Pennzane thin films sandwiched between two α- alumina surfaces. The results from the MD simulations show that, unlike symmetric molecules that can be induced by nanoscopic confinement to form layered configurations, the highly branched Pennzane possesses sufficient structural asymmetry and complexity to resist the layering tendency. Surface interactions are found to bend segments of the proximal branches into non-trans conformations that lie parallel to the surfaces. The resultant strong interactions appear to function as an anchor that promotes the branches in a crowded environment to stand more straight up.

The realistic model system of an important liquid lubricant developed in this work can serve as a key to open many research directions and possibilities, including the effects of inorganic lubricant additives such as graphene and organic lubricant additives such as tri-(2-octyldodecyl) phosphate to be investigated by rigorous MD modeling and simulation studies"--Abstract, page iii.


Wang, Jee-Ching

Committee Member(s)

Neogi, P. (Partho), 1951-
Barua, Dipak


Chemical and Biochemical Engineering

Degree Name

M.S. in Chemical Engineering


Missouri University of Science and Technology

Publication Date

Fall 2019


viii, 36 pages

Note about bibliography

Includes bibliographical references (pages 33-35).


© 2019 Vidit Singh, All rights reserved.

Document Type

Thesis - Open Access

File Type




Thesis Number

T 11651

Electronic OCLC #