Atomic, Molecular and Optical Physics Commons^™

Thermal Conductivity And Mechanical Properties Of Interlayer-Bonded Graphene Bilayers, Afnan Mostafa

Masters Theses

Graphene, an allotrope of carbon, has demonstrated exceptional mechanical, thermal, electronic, and optical properties. Complementary to such innate properties, structural modification through chemical functionalization or defect engineering can significantly enhance the properties and functionality of graphene and its derivatives. Hence, understanding structure-property relationships in graphene-based metamaterials has garnered much attention in recent years. In this thesis, we present molecular dynamics studies aimed at elucidating structure-property relationships that govern the thermomechanical response of interlayer-bonded graphene bilayers.

First, we present a systematic and thorough analysis of thermal transport in interlayer-bonded twisted bilayer graphene (IB-TBG). We find that the introduction of interlayer C-C …

Development Of Interatomic Potential Of High Entropy Diborides With Artificial Intelligence Approach To Simulate The Thermo-Mechanical Properties, Nur Aziz Octoviawan

MSU Graduate Theses

The interatomic potentials designed for binary/high entropy diborides and ultra-high temperature composites (UHTC) have been developed through the implementation of deep neural network (DNN) algorithms. These algorithms employed two different approaches and corresponding codes; 1) strictly local & invariant scalar-based descriptors as implemented in the DEEPMD code and 2) equivariant tensor-based descriptors as included in the ALLEGRO code. The samples for training and validation sets of the forces, energy, and virial data were obtained from the ab-initio molecular dynamics (AIMD) simulations and Density Functional Theory (DFT) calculations, including the simulation data from the ultra-high temperature region (> 2000K). The study …

Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, Marium Mostafiz Mou

MSU Graduate Theses

In this study, I developed Deep Learning interatomic potentials to model a multi-phase and multi-component system of Ni-based Superalloys. The system has up to three major phase constituents, namely Gamma, Gamma Prime, and Transition-metal rich Carbide. I utilized invariant scalar-based and/or equivariant, tensor-based neural network (NN) approach as implemented in DEEPMD, NEQUIP/ALLEGRO codes, respectively, and Moment Tensor Potential (MTP). For the training and validation sets, I employed the ab-initio molecular dynamics (AIMD) trajectory results and ground state DFT calculations, including the energy, force, and virial database from highly diverse compositions, temperatures, and pressures following a “High Entropy Strategy.” The Deep …

Review Of Current Reactive Force Field Potentials For Use In Simulating The Atomic Layer Deposition Of Alumina On Aluminum, Devon T. Romine

MSU Graduate Theses

Alumina has recently garnered quite a bit of attention for use as a tunnel barrier in Josephson tunnel junctions. The quality of the metal oxide layer in the Josephson tunnel junction is a key factor in its effectiveness. To optimize the deposition method of alumina, we need a deep understanding of the large-scale surface interactions that cannot be reached using ab initio molecular dynamics. In this study, I have compared two existing reactive force field (ReaxFF) parameters to determine their abilities to model the atomic layer deposition (ALD) of alumina on an aluminum surface. ReaxFF molecular dynamics was chosen because …

Toward Improving Understanding Of The Structure And Biophysics Of Glycosaminoglycans, Elizabeth K. Whitmore

Electronic Theses and Dissertations

Glycosaminoglycans (GAGs) are the linear carbohydrate components of proteoglycans (PGs) that mediate PG bioactivities, including signal transduction, tissue morphogenesis, and matrix assembly. To understand GAG function, it is important to understand GAG structure and biophysics at atomic resolution. This is a challenge for existing experimental and computational methods because GAGs are heterogeneous, conformationally complex, and polydisperse, containing up to 200 monosaccharides. Molecular dynamics (MD) simulations come close to overcoming this challenge but are only feasible for short GAG polymers. To address this problem, we developed an algorithm that applies conformations from unbiased all-atom explicit-solvent MD simulations of short GAG polymers …

Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss

Theses and Dissertations

Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000 Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter. Warm dense fluids like hydrogen, helium, and carbon are believed to make up the interiors of many planets, white dwarfs, and other stars in our universe. The existence of warm dense matter (WDM) on Earth, however, is very rare, as it can only be created with high-energy sources like a nuclear explosion. In such an event, theoretical and computational models that accurately predict the response of certain materials are thus very …

Investigating Ice Nucleation At Negative Pressures Using Molecular Dynamics: A First Order Approximation Of The Dependence Of Ice Nucleation Rate On Pressure, Elise Rosky

Dissertations, Master's Theses and Master's Reports

Atmospheric scientists and climate modelers are faced with uncertainty around the process of ice production in clouds. While significant progress has been made in predicting homogeneous and heterogeneous ice nucleation rates as a function of temperature, recent experiments have shown that ice nucleation rates can be enhanced without decreasing temperature, through various mechanical agitations. One hypothesis for these findings is that mechanisms of stretching water and thereby inducing negative pressure in the liquid could lead to an increase in freezing rate. To better understand the viability of this concept, the effect of negative pressure on ice nucleation rates needs to …

Transport Of Water And Ions Through Single-Walled Armchair Carbon Nanotubes: A Molecular Dynamics Study, Michelle Patricia Aranha

Doctoral Dissertations

The narrow hydrophobic interior of a carbon nanotube (CNT) poses a barrier to the transport of water and ions, and yet, unexpectedly, numerous experimental and simulation studies have confirmed fast water transport rates comparable to those seen in biological aquaporin channels. These outstanding features of high water permeability and high solute rejection of even dissolved ions that would typically require a lot of energy for separation in commercial processes makes carbon nanotubes an exciting candidate for desalination membranes. Extending ion exclusion beyond simple mechanical sieving by the inclusion of electrostatics via added functionality to the nanotube bears promise to not …

Using Dissipative Particle Dynamics For Modeling Surfactants, Yuchen Zhang, Arezoo M. Ardekani

The Summer Undergraduate Research Fellowship (SURF) Symposium

Oil recovery is an industrial process that injects aqueous solutions into an oil reservoir to pump out crude oil and promote the oil production. The aqueous solution contains surfactants for reducing the interfacial tension (IFT) between aqueous phase and oil. The critical micelle concentration (CMC) is the concentration of surfactant above which micelles form and the interfacial tension reaches a plateau. Our research seeks to measure IFT and CMC for surfactants using dissipative particle dynamics (DPD) technique, which is a coarse-grained method based on the molecular dynamics. We first study how IFT is influenced by the surfactant concentration. Furthermore, another …

Experimental And Theoretical Investigation Of Molecular Field Effects By Polarization-Resolved Resonant Inelastic X-Ray Scattering, Stephane Carniato, Renaud Guillemin, Wayne C. Stolte, Loic Journel, Richard Taieb, Dennis W. Lindle, Marc Simon

Chemistry and Biochemistry Faculty Research

We present a combined theoretical and experimental study of molecular field effects on molecular core levels. Polarization-dependent resonant inelastic x-ray scattering is observed experimentally after resonant K-shell excitation of CF₃Cl and HCl. We explain the linear dichroism observed in spin-orbit level intensities as due to molecular field effects, including singlet-triplet exchange, and interpret this behavior in terms of population differences in the 2p_x,y,z inner-shell orbitals. We investigate theoretically the different factors that can affect the electronic populations and the dynamical R dependence of the spin-orbit ratio. Finally, the results obtained are used to interpret the L-shell …

A Rapidly-Converging Alternative To Source Iteration For Solving The Discrete Ordinates Radiation Transport Equations In Slab Geometry, Nicholas J. Wager

Theses and Dissertations

I present a numerical technique to solve the time independent Boltzmann Transport Equation for the transport of neutrons and photons. The technique efficiently solves the discrete ordinates equations with a new iteration scheme. I call this new scheme the angle space distribution iteration method because it combines a non-linear, high angular-resolution flux approximation within individual spatial cells with a coarse angular-resolution flux approximation that couples all cells in a spatial mesh. This shown to be an efficient alternative to source iteration. The new method is implemented using the step characteristic and exponential characteristic spatial quadrature schemes. The latter was introduced …

Inelastic Scattering Matrix Elements For The Collision B (2P1/2) + H2(J) → B (2P3/2) + H2(J'), Thomas A. Niday

Theses and Dissertations

Initial efforts to characterize the scattering dynamics of B + H₂ focus on computing scattering matrix elements for the fine structure transition B (²P_1/2) --> B (²P_3/2) in collisions with H₂, allowing for rotational excitation. Using a new application of the time dependent Channel Packet Method (CPM), reactant and product wave packets are prepared in the asymptotic limit on the B (²P_1/2) and B (²P_3/2) surfaces. They are propagated using the split operator method together wit a unitary transformation between the …

The Spectroscopy And Molecular Dynamics Of The High Frequency Ν1 6 Intermolecular Vibrations In Hcn‐‐‐Hf And Dcn‐‐‐Df, B. A. Wofford, M. W. Jackson, Shannon Lieb, J. W. Bevan

Scholarship and Professional Work - LAS

Gas phase rovibrational analysis of the high frequency intermolecular hydrogen bonded bending overtone 2ν⁰ ₆ [ν₀=1132.4783(2) cm^{− 1}] in HCN‐‐‐HF and its corresponding perdeuterated fundamental ν¹ ₆ [ν₀=409.1660(2) cm^{− 1}] are reported. Evaluated rovibrational parameters provide the basis for quantitative modeling of the molecular dynamics associated with this vibration. A quantum mechanical calculation permits determination of the quadratic and quartic force constants K _{6 6}=537(17) and K _{6 6 6 6}=4.98(12) cm^{− 1} which in turn are used to estimate the pertinent cubic band stretching interaction constants …

Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan

Scholarship and Professional Work - LAS

Observation of the 2ν₁ overtone band in the hydrogen‐bonded complex HCN‐‐‐HF permits evaluation of the anharmonicity constant X _{1 1}=−116.9(1) cm^{− 1} and determination of the anharmonicity corrected fundamental frequency ω₁. This information, and available data from previous rovibrational analyses in the common and perdeuterated isotopic species of HCN‐‐‐HF, offer an opportunity for calculation of an approximate stretching harmonic force field. With the assumptions f _{1 2}=f _{2 4}=0.0, the remaining force constants (in mdyn/Å) are evaluated as: f _{1 1}=8.600(20), f _{2 2}=6.228(9), f _{3 3}=19.115(40), f _{4 …}