Theoretical and computational studies of the interactions between small nanoparticles and with aqueous environments

Villarreal, Oscar D.

Theoretical and computational studies of the interactions between small nanoparticles and with aqueous environments

dc.contributor.advisor	Chen, Liao Y.
dc.contributor.author	Villarreal, Oscar D.
dc.contributor.committeeMember	Yacaman, Miguel J.
dc.contributor.committeeMember	Whetten, Robert L.
dc.contributor.committeeMember	Tang, Liang
dc.contributor.committeeMember	Demeler, Borries
dc.date.accessioned	2024-03-08T15:59:07Z
dc.date.available	2024-03-08T15:59:07Z
dc.date.issued	2016
dc.description	This item is available only to currently enrolled UTSA students, faculty or staff. To download, navigate to Log In in the top right-hand corner of this screen, then select Log in with my UTSA ID.
dc.description.abstract	Interactions between nanoparticles (metallic, biological or a hybrid mix of the two) in aqueous solutions can have multiple biological applications. In some of them their tendency towards aggregation can be desirable (e.g. self-assembly), while in others it may impact negatively on their reliability (e.g. drug delivery). A realistic model of these systems contains about a million or more degrees of freedom, but their study has become feasible with today's high performance computing. In particular, nanoparticles of a few nanometers in size interacting at sub-nanometer distances have become a novel area of research. The standard mean-field model of colloid science, the Derjaguin-Landau-Verwey-Overbeak (DLVO) theory, and even the extended version (XDLVO) have encountered multiple challenges when attempting to understand the interactions of small nanoparticles in the short range, since assumptions of continuous effects no longer apply. Because the region of the interaction is in the angstrom scale, the effects of atomic finite sizes and unique entropic interactions cannot be described through simple analytical formulae corresponding to generalized interaction potentials. In this work, all-atom molecular dynamics simulations have been performed on small nanoparticles in order to provide a theoretical background for their interactions with various liquid environments as well as with each other. Such interactions have been quantified and visualized as the processes occur. Potentials of mean force have been computed as functions of the separation distances in order to obtain the binding affinities. The atomistic details of how a nanoparticle interacts with its aqueous environments and with another nanoparticle have been understood for various ligands and aqueous solutions.
dc.description.department	Physics and Astronomy
dc.format.extent	194 pages
dc.format.mimetype	application/pdf
dc.identifier.isbn	9781339717777
dc.identifier.uri	https://hdl.handle.net/20.500.12588/5885
dc.language	en
dc.subject	Absolute free energy of binding
dc.subject	Binding affinity from computer simulation
dc.subject	Gold nanoparticle aggregation
dc.subject	Human aquaporin water channel
dc.subject	Hybrid steered molecular dynamics
dc.subject	Potential of mean force
dc.subject.classification	Molecular physics
dc.subject.classification	Nanotechnology
dc.subject.classification	Biophysics
dc.title	Theoretical and computational studies of the interactions between small nanoparticles and with aqueous environments
dc.type	Thesis
dc.type.dcmi	Text
dcterms.accessRights	pq_closed
thesis.degree.department	Physics and Astronomy
thesis.degree.grantor	University of Texas at San Antonio
thesis.degree.level	Doctoral
thesis.degree.name	Doctor of Philosophy