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Articles 1 - 3 of 3
Full-Text Articles in Physics
Generation Of Phase Transitions Boundaries Via Convolutional Neural Networks, Christopher Alexis Ibarra
Generation Of Phase Transitions Boundaries Via Convolutional Neural Networks, Christopher Alexis Ibarra
Open Access Theses & Dissertations
Accurate mapping of phase transitions boundaries is crucial in accurately modeling the equation of state of materials. The phase transitions can be structural (solid-solid) driven by temperature or pressure or a phase change like melting which defines the solid-liquid melt line. There exist many computational methods for evaluating the phase diagram at a particular point in temperature (T) and pressure (P). Most of these methods involve evaluation of a single (P,T) point at a time. The present work partially automates the search for phase boundaries lines utilizing a machine learning method based on convolutional neural networks and an efficient search …
A Molecular Dynamics Study Of Polymer Chains In Shear Flows And Nanocomposites, Venkat Bala
A Molecular Dynamics Study Of Polymer Chains In Shear Flows And Nanocomposites, Venkat Bala
Electronic Thesis and Dissertation Repository
In this work we study single chain polymers in shear flows and nanocomposite polymer melts extensively through the use of large scale molecular dynamics simulations through LAMMPS. In the single polymer chain shear flow study, we use the Lattice Boltzmann method to simulate fluid dynamics and also include thermal noise as per the \emph{fluctuation-dissipation} theorem in the system. When simulating the nanocomposite polymer melts, we simply use a Langevin thermostat to mimic a heat bath. In the single polymer in shear flow study we investigated the margination of a single chain towards solid surfaces and how strongly the shear flow …
Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva
Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva
Dissertations, Master's Theses and Master's Reports
The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. The focus of this thesis is 2D materials especially graphene and BN studied using density functional theory (DFT) and molecular dynamics (MD) simulations. In the first half of the thesis, the electronic structure and optical properties are discussed for graphene, antimonene, and borophene. It is found that the absorbance in (atomically flat) multilayer antimonene (group …