Browsing MIT Libraries by Title
Now showing items 23439-23458 of 61802
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First principles study of structure, defects and proton insertion in MnO₂
(Massachusetts Institute of Technology, 2001)We present an extensive First Principles study of structure, defects and proton insertion in Mn02. It is shown that the paramagnetic extrapolations of spin-polarized results are essential to correctly reproduce pyrolusite ... -
First principles study of ternary skutterudites
(Massachusetts Institute of Technology, 2011)As the demand of sustainable energy technologies increases in recent years, thermoelectric materials can potentially become a solution by increasing energy efficiency in certain systems, such as waste heat recovery system. ... -
First results from a 20-liter prototype dark matter detector with directional sensitivity
(Massachusetts Institute of Technology, 2014)Astronomical and cosmological evidence suggests that 27% of the energy content of the universe is in the form of non-baryonic matter referred to as "dark matter." Weakly interacting massive particles have long been considered ... -
First Step into A New Physics Realm: Search for the Majorana Nature of Neutrinos in the Inverted Mass Ordering Region
(Massachusetts Institute of Technology, 2022-09)The search for neutrinoless double-beta decay (0𝜈𝛽𝛽) is the only way to prove the Majorana nature of neutrinos and is thus a major area of interest for neutrino physics. Discovering 0𝜈𝛽𝛽 and measuring its half-life ... -
First War Syndrome : military culture, professionalization, and counterinsurgency doctrine
(Massachusetts Institute of Technology, 2010)Counterinsurgency was a persistent and important challenge to military organizations in the second half of the 20th century and seems likely to continue to pose a challenge in the 21st century. This makes understanding how ... -
The first- and second-order transient free-surface wave radiation problems
(Massachusetts Institute of Technology, 1988) -
First-passage time analysis of particle transport in the cytoplasm
(Massachusetts Institute of Technology, 2021-09)Cell mechanics are often probed by tracking fluorescent tracer particles embedded in the cytoplasm. The analysis of such experiments typically involves computation of the mean-square displacement of the particles, and thus ... -
First-passage-time problems in time-aware networks
(Massachusetts Institute of Technology, 2012)First passage time or the first time that a stochastic process crosses a boundary is a random variable whose probability distribution is sought in engineering, statistics, finance, and other disciplines. The probability ... -
First-principles approaches for accurate predictions of nanostructured materials
(Massachusetts Institute of Technology, 2019)Nanostructured materials have attracted increasing interest in recent years due to their unusual mechanical, electrical, electronic and optical properties. First-principles electronic structure calculations (e.g., with ... -
First-principles based treatment of charged species equilibria at electrochemical interfaces: model system of zirconium oxide and titanium oxide
(Massachusetts Institute of Technology, 2020)Ionic defects are known to influence the magnetic, electronic and transport properties of oxide materials. Understanding defect chemistry provides guidelines for defect engineering in various applications including energy ... -
First-principles control of zeolite synthesis, transformations, and intergrowth
(Massachusetts Institute of Technology, 2022-05)Designing new materials enabling of sustainable catalysis and separations is essential to fully decarbonize the industrial sector, but materials discovery is hindered by labor-intensive experimentation. Computational methods ... -
First-principles density functional theory study of sulfur oxide chemistry on transition metal surfaces
(Massachusetts Institute of Technology, 2003)In this thesis, the chemistry of sulfur oxides on transition metals is studied extensively via first-principles density functional theory (DFT) computations, focusing on the chemical reactivity and selectivity in sulfur ... -
First-principles investigation of Li intercalation kinetics in phospho-olivines
(Massachusetts Institute of Technology, 2013)This thesis focuses broadly on characterizing and understanding the Li intercalation mechanism in phospho-olivines, namely LiFePO₄ and Li(Fe,Mn)PO₄, using first-principles calculations. Currently Li-ion battery technology ... -
First-principles method development and design of complex 2D materials for renewable energy applications
(Massachusetts Institute of Technology, 2018)Modulation of a material's dimensionality enables novel physics at the atomic scale. Exploiting this effect creates opportunities to design and manufacture highly functional materials for specific engineering applications. ... -
First-principles modeling of the amyloid-forming peptide GNNQQNY
(Massachusetts Institute of Technology, 2007)This thesis presents an ab initio study of biological molecules using first-principles molecular dynamics. Density functional theory and Car-Parrinello molecular dynamics are used in the computational modeling of the water ... -
First-principles modeling of thermal stability and morphology control of cathode materials in Li-ion batteries
(Massachusetts Institute of Technology, 2010)We compute the energy of a large number of oxidation reactions of 3d transition metal oxides using the generalized gradient approximation (GGA) to density functional theory and GGA+ U method. Two substantial contributions ... -
First-principles molecular modeling of structure-property relationships and reactivity in the zeolite chabazite
(Massachusetts Institute of Technology, 2005)Zeolites are crystalline, porous aluminosilicates; while a pure silicate structure is charge-neutral, the substitution of A1³⁺ for Si⁴⁺ creates in the framework a negative charge, which can be compensated by a proton that ... -
First-principles studies of defects in colloidal nanocrystals
(Massachusetts Institute of Technology, 2019)Solar energy is one of the few renewable, low-carbon sources with both the maturity and accessibility to meet the ever-increasing global demand for energy. There are also accounting for an increasing percentage of our ... -
First-principles study of phonon drag effect in SiGe alloys
(Massachusetts Institute of Technology, 2019)Thermoelectric materials with large figures of merit zT ([mathematical equation], where S, T, [sigma], K are the Seebeck coefficient, absolute temperature, electrical conductivity and thermal conductivity) are promising ... -
First-principles study of the surfaces of zirconium during early stages of metal oxidation
(Massachusetts Institute of Technology, 2015)The surfaces of zirconium during early stages of metal oxidation were examined by first-principles calculations using density functional theory. DFT calculations suggested that the interaction between the oxide and the ...
