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Full-Text Articles in Physics
On The Origins Of Life — Modelling The Initial Stages Of Complex Coacervate Droplet Formation, Yixuan Wu
On The Origins Of Life — Modelling The Initial Stages Of Complex Coacervate Droplet Formation, Yixuan Wu
Western Libraries Undergraduate Research Awards (WLURAs)
Coacervate droplets are considered a plausible model for protocells due to their spontaneous formation and ability to compartmentalize macromolecules such as nucleic acid and peptides. Although experimental studies have observed and synthesized coacervates under different laboratory conditions, little is known about their structure. Here we present atomistic molecular dynamic simulations of the interactions between water and oppositely charged proteins that cluster together in a salt-dependent process. Observing such liquid-liquid phase separation on an atomic level would serve as a model for the initial stages of complex coacervate formation. Molecular Dynamics was used to compute diagnostics of the structure at different …
Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss
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 …
Static And Dynamical Properties Of Multiferroics, Sayed Omid Sayedaghaee
Static And Dynamical Properties Of Multiferroics, Sayed Omid Sayedaghaee
Graduate Theses and Dissertations
Since the silicon industrial revolution in the 1950s, a lot of effort was dedicated to the research and development activities focused on material and solid-state sciences. As a result, several cutting-edge technologies are emerging including the applications of functional materials in the design and enhancement of novel devices such as sensors, highly capable data storage media, actuators, transducers, and several other types of electronic tools. In the last two decades, a class of functional materials known as multiferroics has captured significant attention because of providing a huge potential for new designs due to possessing multiple ferroic order parameters at the …
Study Of Amorphous Boron Carbide And Hydrogenated Boron Carbide Materials Using Molecular Dynamics And Hybrid Reverse Monte Carlo, Rajan Khadka
MSU Graduate Theses
We present a computational study of amorphous boron carbide (a-BxC) models using Molecular Dynamics (MD) studied with Stillinger-Weber (SW) and ReaxFF potential. The atomic structure factor (S(Q)), radial distribution function (RDF) and bond lengths comparison with other experimental and ab initio models shows that a random arrangement of icosahedra (B12, B11C) interconnected by chains (CCC, CBC) are present in a-BxC. Afterward, Hybrid Reverse Monte Carlo (HRMC) technique is used to recreate a-BxC structures. The existing SW potential parameters of Boron are optimized for the α-rhombohedral (Icosahedral B12 …
Computational Studies Of Thermal Properties And Desalination Performance Of Low-Dimensional Materials, Yang Hong
Department of Chemistry: Dissertations, Theses, and Student Research
During the last 30 years, microelectronic devices have been continuously designed and developed with smaller size and yet more functionalities. Today, hundreds of millions of transistors and complementary metal-oxide-semiconductor cells can be designed and integrated on a single microchip through 3D packaging and chip stacking technology. A large amount of heat will be generated in a limited space during the operation of microchips. Moreover, there is a high possibility of hot spots due to non-uniform integrated circuit design patterns as some core parts of a microchip work harder than other memory parts. This issue becomes acute as stacked microchips get …
The Interaction Mechanisms Of A Screw Dislocation With A Defective Coherent Twin Boundary In Copper, Qiongjiali Fang
The Interaction Mechanisms Of A Screw Dislocation With A Defective Coherent Twin Boundary In Copper, Qiongjiali Fang
Graduate College Dissertations and Theses
Σ3{111} coherent twin boundary (CTB) in face-centered-cubic (FCC) metals and alloys have been regarded as an efficient way to simultaneously increase strength and ductility at the nanoscale. Extensive study of dislocation-CTB interaction has been carried out by a combination of computer simulations, experiments and continuum theory. Most of them, however, are based on the perfect CTB assumption. A recent study [Wang YM, Sansoz F, LaGrange T, et al. Defective twin boundaries in nanotwinned metals. Nat Mater. 2013;12(8):697-702.] has revealed the existence of intrinsic kink-like defects in CTBs of nanotwinned copper through nanodiffraction mapping technique, and has confirmed the effect of …
Study Of Local Structure, Stress And Dynamics In Disordered Materials Using Ab-Initio And Molecular Dynamics Simulation, Madhusudan Ojha
Study Of Local Structure, Stress And Dynamics In Disordered Materials Using Ab-Initio And Molecular Dynamics Simulation, Madhusudan Ojha
Doctoral Dissertations
Understanding the atomic structure and dynamics in structurally disordered systems has been a long-standing and most challenging problem in physics and material science. To begin with, it is difficult to describe disorder quantitatively and to differentiate the degree of disorder from one system to another. The majorities of experimental and theoretical approaches to the study of disordered systems are either transferred directly from the study of crystals or address the problem in the macroscopic scale where the atomic origin of behavior is obscured. First principle atomic level stresses and dynamic pair distribution functions described in this dissertation represent attempts to …
Dynamical Properties Of Ferroelectric Perovskites (Ba,Sr)Tio3 And Pb(Zr,Ti)O3 Systems From First Principles, Jeevaka Weerasinghe
Dynamical Properties Of Ferroelectric Perovskites (Ba,Sr)Tio3 And Pb(Zr,Ti)O3 Systems From First Principles, Jeevaka Weerasinghe
Graduate Theses and Dissertations
A first-principles-based effective Hamiltonian scheme which incorporates coupling between ferroelectric (FE) and antiferrodistortive (AFD) motions is applied to Pb(Zr,Ti)O3 alloys. It validates the existence of two modes of E symmetry (rather than the single E(1TO) soft mode) in the 50-75 cm-1 range for temperatures smaller than 200 K and for compositions falling within the Rhombohedral R3c phase. Coupling between long-range-ordered FE and AFD motions is shown to be the cause of the additional mode and more insight into its nature is provided. This scheme is further used to reveal a field-induced anticrossing involving FE and AFD degrees of …