The idea that structure determines the properties of a material is a powerful concept in chemistry and in all fields in which chemistry is important, including engineering, medicine, and materials science. My research aims to better understand the structure-property relationships of a class of materials known as metal–organic frameworks (MOFs)....
Electrochemical devices play a vital role in the efforts towards a sustainable green future. Solid acid based electrochemical cells, employing super protonic CsH2PO4 (CDP) as the electrolyte component, offer unique application advantages due to their operability at intermediate temperatures 250°C. At these temperatures, one can achieve improved reaction kinetics over...
Thermoelectric devices utilize semiconducting n-type and p-type thermoelectric materials to convert heat into electricity. Despite their promise for deep space power generation or waste heat recovery, most high-performing thermoelectric materials reported in literature are absent in practical applications - partially due to inconsistent synthesis and poor mechanical performance. This work...
A significant portion of material science research is concerned with understanding theway that defects affect the properties materials. In the field of thermoelectrics introducingor removing point (0D), dislocation (1D), grain boundary (2D), or precipitate (3D) defectsare popular methods for altering a materials thermoelectric efficiency. Herein I discussdifferent studies conducted during...
Industrial processes heavily rely on catalysts to control product selectivity and lower energy barriers required for chemical transformations. Catalysts are most commonly solid heterogeneous catalysts that facilitate separations from reaction mixtures and enhance recyclability. Heterogeneous catalysts used in industrial processes exhibit efficacious results, but in certain instances drawing structure-function relationships...
To relate the mechanical responses of hard-soft copolymer systems with their microstructures, a coarse-grained molecular dynamics (CGMD) approach is employed. With the generic bead-spring polymer model mapped from atomistic simulations, this dissertation first studies the morphology of structures with various hard-soft compositions and interactions between hard beads. Following that, this...
The start of the 21st century brought the sweeping proliferation of portable electronics such as laptops, tablets, and smartphones. These technologies were largely enabled by advances in energy storage methods – lithium ion batteries in particular. Society's push for more advanced energy storage applications, such as electric vehicles, stresses the...
Transition metal oxides (TMOs) like perovskites are known to be versatile for functional properties such as ferroelectricity, magnetism, optical properties, and high-temperature superconductivity, because of their sensitive coupling between atomic structure and properties. By studying and understanding the fundamental structure-property relationships present in TMOs, it is possible to strategically engineer...
Continuous and coordinated materials discovery efforts have amassed a wealth of knowledge concerning many general classes of materials. The number of known phases of all structure-types, however, is far less than number of possible materials dictated by the elements on the periodic table. Recently, with improved computational abilities and well-developed...
Thermoelectric (TE) materials has been drawn broad attention given that it can enable direct conversion between thermal and electrical energies, hence is treated as a vital candidate for clean power generation as well as waste heat recycling. However, the energy conversion efficiency of TE devices used nowadays is still very...
Van der Waals, or layered, materials offer a flexible platform to tune properties via exfoliation down to the single- or few-layer limit; they are at the forefront of cutting-edge materials science and engineering research because of the innumerable ways to tune materials as a function of thickness or composition. Due...
Two-dimensional (2D) materials are a promising class of electronic materials that have generated great interest to improve and create new and existing technologies. The promise of this family of materials relies on their high surface-to-volume ratio and atomic thickness in addition to their unique (opto)electric properties. However, these morphological properties...
As the interest in rational synthesis for solid-state materials accelerates, there is an urgent need to understand the design principles concealed within these reactions. In situ material synthesis provides such an avenue to not only uncover these assembling rules, but also for finding new materials even in seemingly familiar phase...
In the United States and around the world, the growing energy demands and climate concerns necessitate renewable and efficient energy production. Thermoelectric materials could be one small part of this larger picture movement, but their high cost and low efficiency must be improved to realize commercial use. To decrease the...
Part I: Evaluating the relationship between Crosslink Kinetics and Thermodynamics with the hydrogel mechanics. The past two decades have witnessed a surge of applications built upon dynamic covalent chemistry (DCC), both attributed to the scope of developed reactions as well as their modularity.1-3 These reactions have comparable strengths to their...
Drying oils have been used as a binding medium for oil paints since the 15th century. These oil paints transition from a liquid-like paste to a solid-like film as a result of crosslinks forming between the oil molecules. These reactions have been extensively studied chemically, but other material properties are...
Supervised learning model is one of the most fundamental machine learning models. It can provide powerful capability of prediction by learning complex patterns hidden in many, sometimes thousands, predictors. It can also be used as a building block of other machine learning tasks, like unsupervised learning and reinforcement learning. Such...
Nanocarriers are drug delivery vehicles that have at least one dimension at the nanoscale (10-9 m). Engineering the nanocarrier surface is a strategy for targeting drug delivery to specific cell types to enhance efficacy and minimize side effects. A useful analogy is to consider how the chassis of an automotive...
Nanomaterials are increasingly incorporated in modern day life, from the biogenic viruses that cause pandemics and the mineral crystallites embedded alongside collagen in our bones, to the anthropogenic nanomaterials that are small but powerful components of sunscreen and paint, swimming pool algaecides and wound dressings, cancer treatments, bicycle frames, and...
Selecting the best material to deliver optimum performance in real-world applications is one of the most significant challenges in engineering. Hundreds of thousands of computationally-predicted, but experimentally unexplored materials exist today in the public inorganic material databases as candidates for consideration. This thesis discusses three projects in the domain of...