DENSITY OF AMORPHOUS CARBON BY USING DENSITY FUNCTIONAL THEORY

Amorphous carbon has been investigated for a long time. Since it has the random orientation of carbon atoms, its density depends on the position of each carbon atom. It is important to know the density of amorphous carbon to use it for modeling advance carbon materials in the future. Two methods were used to create the initial structures of amorphous carbon. One is the random placement method by randomly locating 100 carbon atoms in a cubic lattice. Another method is the liquid-quench method by using reactive force field (ReaxFF) to rapidly decrease the system of 100 carbon atoms from the melting temperature. Density functional theory (DFT) was used to refine the position of each carbon atom and the dimensions of the boundaries to minimize the ground energy of the structure. The average densities of amorphous carbon structures created by the random placement method and the liquid-quench method are 2.59 and 2.44 g/cm3, respectively. Both densities have a good agreement with previous works. In addition, the final structure of amorphous carbon generated by the liquid-quench method has lower energy.

Performance evaluation and characterization of symmetric capacitors with carbon black, and asymmetric capacitors using a carbon foam supported nickel electrode

This thesis evaluates a novel asymmetric capacitor incorporating a carbon foam supported nickel hydroxide positive electrode and a carbon black negative electrode. A series of symmetric capacitors were prepared to characterize the carbon black (CB) negative electrode. The influence of the binder, PTFE, content on the cell properties was evaluated. X-ray diffraction characterization of the nickel electrode during cycling is also presented. The 3 wt% and 5 wt% PTFE/CB symmetric cells were examined using cyclic voltammetry (CV) and constant current charge/discharge measurements. As compared with symmetric cells containing more PTFE, the 3 wt% cell has the highest average specific capacitance, energy density and power density over 300 cycles, 121.8 F/g, 6.44 Wh/kg, and 604.1 W/kg, respectively. Over the 3 to 10 wt% PTFE/CB range, the 3 wt% sample exhibited the lowest effective resistance and the highest BET surface area. Three asymmetric cells (3 wt% PTFE/CB negative electrode and a nickel positive) were fabricated; cycle life was examined at 3 current densities. The highest average energy and power densities over 1000 cycles were 20 Wh/kg (21 mA/cm2) and 715 W/kg (31 mA/cm2), respectively. The longest cycle life was 11,505 cycles (at 8 mA/cm2), with an average efficiency of 79% and an average energy density of 14 Wh/kg. The XRD results demonstrate that the cathodically deposited nickel electrode is a typical α-Ni(OH)2 with the R3m structure (ABBCCA stacking); the charged electrodes are 3γ-NiOOH with the same stacking as the α-type; the discharged electrodes (including as-formed electrode) are aged to β’-Ni(OH)2 (a disordered β) with the P3m structure (ABAB stacking). A 3γ remnant was observed.

Effects of elevated atmospheric CO2 and O3 on wood density, antomical proerties and decomposition of Northern Hardwoods

Anthropogenic activities continue to drive atmospheric CO2 and O3 concentrations to levels higher than during the pre-industrial era. Accumulating evidence indicates that both elevated CO2 and elevated O3 could modify the quantity and biochemistry of woody plant biomass. Anatomical properties of woody plants are largely influenced by the activity of the cambium and the growth characteristics of wood cells, which are in turn influenced by a range of environmental factors. Hence, alterations in the concentrations of atmospheric CO2 and / or O3 could also impact wood anatomical properties. Many fungi derive their metabolic resources for growth from plant litter, including woody tissue, and therefore modifications in the quantity, biochemistry and anatomical properties of woody plants in response to elevated CO2 and / or O3 could impact the community of wood-decaying fungi and rates of wood decomposition. Consequently carbon and nutrient cycling and productivity of terrestrial ecosystem could also be impacted. Alterations in wood structure and biochemistry of woody plants could also impact wood density and subsequently impact wood quality. This dissertation examined the long term effects of elevated CO2 and / or O3 on wood anatomical properties, wood density, wood-decaying fungi and wood decomposition of northern hardwood tree species at the Aspen Free-Air CO2 and O3 Enrichment (Aspen FACE) project, near Rhinelander, WI, USA. Anatomical properties of wood varied significantly with species and aspen genotypes and radial position within the stem. Elevated CO2 did not have significant effects on wood anatomical properties in trembling aspen, paper birch or sugar maple, except for marginally increasing (P < 0.1) the number of vessels per square millimeter. Elevated O3 marginally or significantly altered vessel lumen diameter, cell wall area and vessel lumen area proportions depending on species and radial position. In line with the modifications in the anatomical properties, elevated CO2 and O3, alone, significantly modified wood density but effects were species and / or genotype specific. However, the effects of elevated CO2 and O3, alone, on wood anatomical properties and density were ameliorated when in combination. Wood species had a much greater impact on the wood-decaying fungal community and initial wood decomposition rate than did growth or decomposition of wood in elevated CO2 and / or O3. Polyporales, Agaricales, and Russulales were the dominant orders of fungi isolated. Based on the current results, future higher levels of CO2 and O3 may have moderate effects on wood quality of northern hardwoods, but for utilization purposes these may not be considered significant. However, wood-decaying fungal community composition and decomposition of northern hardwoods may be altered via shifts in species and / or genotype composition under future higher levels of CO2 and O3.

Growth, modification and integration of carbon nanotubes into molecular electronics

Molecules are the smallest possible elements for electronic devices, with active elements for such devices typically a few Angstroms in footprint area. Owing to the possibility of producing ultrahigh density devices, tremendous effort has been invested in producing electronic junctions by using various types of molecules. The major issues for molecular electronics include (1) developing an effective scheme to connect molecules with the present micro- and nano-technology, (2) increasing the lifetime and stabilities of the devices, and (3) increasing their performance in comparison to the state-of-the-art devices. In this work, we attempt to use carbon nanotubes (CNTs) as the interconnecting nanoelectrodes between molecules and microelectrodes. The ultimate goal is to use two individual CNTs to sandwich molecules in a cross-bar configuration while having these CNTs connected with microelectrodes such that the junction displays the electronic character of the molecule chosen. We have successfully developed an effective scheme to connect molecules with CNTs, which is scalable to arrays of molecular electronic devices. To realize this far reaching goal, the following technical topics have been investigated. 1. Synthesis of multi-walled carbon nanotubes (MWCNTs) by thermal chemical vapor deposition (T-CVD) and plasma-enhanced chemical vapor deposition (PECVD) techniques (Chapter 3). We have evaluated the potential use of tubular and bamboo-like MWCNTs grown by T-CVD and PE-CVD in terms of their structural properties. 2. Horizontal dispersion of MWCNTs with and without surfactants, and the integration of MWCNTs to microelectrodes using deposition by dielectrophoresis (DEP) (Chapter 4). We have systematically studied the use of surfactant molecules to disperse and horizontally align MWCNTs on substrates. In addition, DEP is shown to produce impurityfree placement of MWCNTs, forming connections between microelectrodes. We demonstrate the deposition density is tunable by both AC field strength and AC field frequency. 3. Etching of MWCNTs for the impurity-free nanoelectrodes (Chapter 5). We show that the residual Ni catalyst on MWCNTs can be removed by acid etching; the tip removal and collapsing of tubes into pyramids enhances the stability of field emission from the tube arrays. The acid-etching process can be used to functionalize the MWCNTs, which was used to make our initial CNT-nanoelectrode glucose sensors. Finally, lessons learned trying to perform spectroscopic analysis of the functionalized MWCNTs were vital for designing our final devices. 4. Molecular junction design and electrochemical synthesis of biphenyl molecules on carbon microelectrodes for all-carbon molecular devices (Chapter 6). Utilizing the experience gained on the work done so far, our final device design is described. We demonstrate the capability of preparing patterned glassy carbon films to serve as the bottom electrode in the new geometry. However, the molecular switching behavior of biphenyl was not observed by scanning tunneling microscopy (STM), mercury drop or fabricated glassy carbon/biphenyl/MWCNT junctions. Either the density of these molecules is not optimum for effective integration of devices using MWCNTs as the nanoelectrodes, or an electroactive contaminant was reduced instead of the ionic biphenyl species. 5. Self-assembly of octadecanethiol (ODT) molecules on gold microelectrodes for functional molecular devices (Chapter 7). We have realized an effective scheme to produce Au/ODT/MWCNT junctions by spanning MWCNTs across ODT-functionalized microelectrodes. A percentage of the resulting junctions retain the expected character of an ODT monolayer. While the process is not yet optimized, our successful junctions show that molecular electronic devices can be fabricated using simple processes such as photolithography, self-assembled monolayers and dielectrophoresis.

Development and testing of an asymmetric capacitor with a nickel-carbon foam positive electrode

Electrochemical capacitors (ECs), also known as supercapacitors or ultracapacitors, are energy storage devices with properties between batteries and conventional capacitors. EC have evolved through several generations. The trend in EC is to combine a double-layer electrode with a battery-type electrode in an asymmetric capacitor configuration. The double-layer electrode is usually an activated carbon (AC) since it has high surface area, good conductivity, and relatively low cost. The battery-type electrode usually consists of PbO2 or Ni(OH)2. In this research, a graphitic carbon foam was impregnated with Co-substituted Ni(OH)2 using electrochemical deposition to serve as the positive electrode in the asymmetric capacitor. The purpose was to reduce the cost and weight of the ECs while maintaining or increasing capacitance and gravimetric energy storage density. The XRD result indicated that the nickel-carbon foam electrode was a typical α-Ni(OH)2. The specific capacitance of the nickel-carbon foam electrode was 2641 F/g at 5 mA/cm2, higher than the previously reported value of 2080 F/g for a 7.5% Al-substituted α-Ni(OH)2 electrode. Three different ACs (RP-20, YP-50F, and Ketjenblack EC-600JD) were evaluated through their morphology and electrochemical performance to determine their suitability for use in ECs. The study indicated that YP-50F demonstrated the better overall performance because of the combination of micropore and mesopore structures. Therefore, YP-50F was chosen to combine with the nickel-carbon foam electrode for further evaluation. Six cells with different mass ratios of negative to positive active mass were fabricated to study the electrochemical performance. Among the different mass ratios, the asymmetric capacitor with the mass ratio of 3.71 gave the highest specific energy and specific power, 24.5 W.h/kg and 498 W/kg, respectively.

Effect of external electric field on hydrogen adsorption over activated carbon separated by dielectric materials

Energy crisis and worldwide environmental problem make hydrogen a prospective energy carrier. However, storage and transportation of hydrogen in large quantities at small volume is currently not practical. Lots of materials and devices have been developed for storage hydrogen, but to today none is able to meet the DOE targets. Activated carbon has been found to be a good hydrogen adsorbent due to its high surface area. However, the weak van der Waals force between hydrogen and the adsorbent has limited the adsorption capacity. Previous studies have found that enhanced adsorption can be obtained with applied electric field. Stronger interaction between the polarized hydrogen and the charged sorbents under high voltage is considered as the reason. This study was initiated to investigate if the adsorption can be further enhanced when the activated carbon particles are separated with a dielectric coating. Dielectric TiO2 nanoparticles were first utilized. Hydrogen adsorption measurements on the TiO2-coated carbon materials, with or without an external electric field, were made. The results showed that the adsorption capacity enhancement increased with the increasing amount of TiO2 nanoparticles with an applied electric field. Since the hydrogen adsorption capacity on TiO2 particles is very low and there is no hydrogen adsorption enhancement on TiO2 particles alone when electric field is applied, the effect of dielectric coating is demonstrated. Another set of experiments investigated the behavior of hydrogen adsorption over TiO2-coated activated carbon under various electric potentials. The results revealed that the hydrogen adsorption first increased and then decreased with the increase of electric field. The improved storage was due to a stronger interaction between charged carbon surface and polarized hydrogen molecule caused by field induced polarization of TiO2 coating. When the electric field was sufficient to cause considerable ionization of hydrogen, the decrease of hydrogen adsorption occurred. The current leak detected at 3000 V was a sign of ionization of hydrogen. Experiments were also carried out to examine the hydrogen adsorption performances over activated carbon separated by other dielectric materials, MgO, ZnO and BaTiO3, respectively. For the samples partitioned with MgO and ZnO, the measurements with and without an electric field indicated negligible differences. Electric field enhanced adsorption has been observed on the activated carbon separated with BaTiO3, a material with unusually high dielectric constant. Corresponding computational calculations using Density Functional Theory have been performed on hydrogen interaction with charged TiO2 molecule as well as TiO2 molecule, coronene and TiO2-doped coronene in the presence of an electric field. The simulated results were consistent with the observations from experiments, further confirming the proposed hypotheses.

Graphite exfoliation by supercritical carbon dioxide extraction

Supercritical carbon dioxide is used to exfoliate graphite, producing a small, several-layer graphitic flake. The supercritical conditions of 2000, 2500, and 3000 psi and temperatures of 40°, 50°, and 60°C, have been used to study the effect of critical density on the sizes and zeta potentials of the treated flakes. Photon Correlation Spectroscopy (PCS), Brunauer-Emmett-Teller (BET) surface area measurement, field emission scanning electron microscopy (FE-SEM), and atomic force microscopy (AFM) are used to observe the features of the flakes. N-methyl-2-pyrrolidinone (NMP), dimethylformamide (DMF), and isopropanol are used as co-solvents to enhance the supercritical carbon dioxide treatment. As a result, the PCS results show that the flakes obtained from high critical density treatment (low temperature and high pressure) are more stable due to more negative charges of zeta potential, but have smaller sizes than those from low critical density (high temperature and low pressure). However, when an additional 1-hour sonication is applied, the size of the flakes from low critical density treatment becomes smaller than those from high critical density treatment. This is probably due to more CO2 molecules stacked between the layers of the graphitic flakes. The zeta potentials of the sonicated samples were slightly more negative than nonsonicated samples. NMP and DMF co-solvents maintain stability and prevented reaggregation of the flakes better than isopropanol. The flakes tend to be larger and more stable as the treatment time increases since larger flat area of graphite is exfoliated. In these experiments, the temperature has more impact on the flakes than pressure. The BET surface area resultsshow that CO2 penetrates the graphite layers more than N2. Moreover, the negative surface area of the treated graphite indicates that the CO2 molecules may be adsorbed between the graphite layers during supercritical treatment. The FE-SEM and AFM images show that the flakes have various shapes and sizes. The effects of surfactants can be observed on the FE-SEM images of the samples in one percent by weight solution of SDBS in water since the sodium dodecylbenzene sulfonate (SDBS) residue covers all of the remaining flakes. The AFM images show that the vertical thickness of the graphitic flakes can ranges from several nanometers (less than ten layers thick), to more than a hundred nanometers. In conclusion, supercritical carbon dioxide treatment is a promising step compared to mechanical and chemical exfoliation techniques in the large scale production of thin graphitic flake, breaking down the graphite flakes into flakes only a fewer graphene layers thick.

Variation in carbon content of tropical tree species from Ghana

Most research on carbon content of trees has focused on temperate tree species with little information existing on the carbon content of tropical tree species. This study investigated the variation in carbon content of selected tropical tree species and compared carbon content of Khaya spp from two ecozones in Ghana. Allometric equations developed for mixed-plantation stands for wet evergreen forest verified the expected strong relationship between tree volumes and dbh (r2>0.93) and volume and dbh2×height (r2>0.97). Carbon concentration, wood density and carbon content differed significantly among species. Volume at age 12 ranged from 0.01 to 1.04 m3 per tree, and wood density was highly variable among species, ranging from 0.27 to 0.76 g cm-3. This suggests that species specific density data is critical for accurate conversion of volumes derived from allometric relationships into carbon contents. Significant differences in density of Khaya spp existed between the wet and moist semi-deciduous ecozones. The baseline species-level information from this study will be useful for carbon accounting and development of carbon sequestration strategies in Ghana and other tropical African countries.

Performance evaluation of a novel asymmetric capacitor using a light-weight, carbon foam supported nickel electrode

Electrochemical capacitors have been an important development in recent years in the field of energy storage. Capacitors can be developed by utilizing either double layer capacitance at the electrode/solution interfaces alone or in combination with a battery electrode associated with a faradic redox process in one electrode. An asymmetric capacitor consisting of electrochemically deposited nickel hydroxide, supported on carbon foam as a positive electrode and carbon sheet as a negative electrode has been successfully assembled and cycled. One objective of this study has been to demonstrate the viability of the nickel carbon foam positive electrode, especially in terms of cycle life. Electrochemical characterization shows stable, high cycle performance in 26 wt. % KOH electrolyte with a maximum energy density of 4.1 Wh/Kg and a relaxation time constant of 6.24 s. This cell has demonstrated high cycle life, 14,500 cycles, with efficiency better than 98%. In addition, the cell failure mechanism and self-discharge behavior of the aforesaid capacitor are analyzed.

Comparing remote sensing and ground-based methods of quantifying cover type and carbon storage in an urban forest

Understanding the canopy cover of an urban environment leads to better estimates of carbon storage and more informed management decisions by urban foresters. The most commonly used method for assessing urban forest cover type extent is ground surveys, which can be both timeconsuming and expensive. The analysis of aerial photos is an alternative method that is faster, cheaper, and can cover a larger number of sites, but may be less accurate. The objectives of this paper were (1) to compare three methods of cover type assessment for Los Angeles, CA: handdelineation of aerial photos in ArcMap, supervised classification of aerial photos in ERDAS Imagine, and ground-collected data using the Urban Forest Effects (UFORE) model protocol; (2) to determine how well remote sensing methods estimate carbon storage as predicted by the UFORE model; and (3) to explore the influence of tree diameter and tree density on carbon storage estimates. Four major cover types (bare ground, fine vegetation, coarse vegetation, and impervious surfaces) were determined from 348 plots (0.039 ha each) randomly stratified according to land-use. Hand-delineation was better than supervised classification at predicting ground-based measurements of cover type and UFORE model-predicted carbon storage. Most error in supervised classification resulted from shadow, which was interpreted as unknown cover type. Neither tree diameter or tree density per plot significantly affected the relationship between carbon storage and canopy cover. The efficiency of remote sensing rather than in situ data collection allows urban forest managers the ability to quickly assess a city and plan accordingly while also preserving their often-limited budget.

Electronic properties of zig-zag carbon nanotubes : a first-principles study

Carbon nanotube (CNT) is a one dimensional (1-D) nanostructured material, which has been the focal point of research over the past decade for intriguing applications ranging from nanoelectronics to chemical and biological sensors. Using a first-principles gradient corrected density functional approach, we present a comprehensive study of the geometry and energy band gap in zig-zag semi-conducting (n,0) carbon nanotubes (CNT) to resolve some of the conflicting findings. Our calculations confirm that the single wall (n,0) CNTs fall into two distinct classes depending upon n mod 3 equal to 1 (smaller band gaps) or 2 (larger gaps). The effect of longitudinal strain on the band gap further confirms the existence of two distinct classes: for n mod 3 = 1 or 2, changing Eg by ~ ±110 meV for 1% strain in each case. We also present our findings for the origin of metallicity in multiwall CNTs.

Predicting the Mechanical Properties of Carbon-Based Materials Using Molecular Dynamics

The development of innovative carbon-based materials can be greatly facilitated by molecular modeling techniques. Although molecular modeling has been used extensively to predict elastic properties of materials, modeling of more complex phenomenon such as fracture has only recently been possible with the development of new force fields such as ReaxFF, which is used in this work. It is not fully understood what molecular modeling parameters such as thermostat type, thermostat coupling, time step, system size, and strain rate are required for accurate modeling of fracture. Selection of modeling parameters to model fracture can be difficult and non-intuitive compared to modeling elastic properties using traditional force fields, and the errors generated by incorrect parameters may be non-obvious. These molecular modeling parameters are systematically investigated and their effects on the fracture of well-known carbon materials are analyzed. It is determined that for coupling coefficients of 250 fs and greater do not result in substantial differences in the stress-strain response of the materials using any thermostat type. A time step of 0.5 fs of smaller is required for accurate results. Strain rates greater than 2.2 ns-1 are sufficient to obtain repeatable results with slower strain rates for the materials studied. The results of this study indicate that further refinement of the Chenoweth parameter set is required to accurately predict the mechanical response of carbon-based systems. The ReaxFF has been used extensively to model systems in which bond breaking and formation occur. In particular ReaxFF has been used to model reactions of small molecules. Some elastic and fracture properties have been successfully modeled using ReaxFF in materials such as silicon and some metals. However, it is not clear if current parameterizations for ReaxFF are able to accurately reproduce the elastic and fracture properties of carbon materials. The stress-strain response of a new ReaxFF parameterization is compared to the previous parameterization and density functional theory results for well-known carbon materials. The new ReaxFF parameterization makes xv substantial improvements to the predicted mechanical response of carbon materials, and is found to be suitable for modeling the mechanical response of carbon materials. Finally, a new material composed of carbon nanotubes within an amorphous carbon (AC) matrix is modeled using the ReaxFF. Various parameters that may be experimentally controlled are investigated such as nanotube bundling, comparing multi-walled nanotube with single-walled nanotubes, and degree of functionalization of the nanotubes. Elastic and fracture properties are investigated for the composite systems and compared to results of pure-nanotube and pure-AC models. It is found that the arrangement of the nanotubes and degree of crosslinking may substantially affect the properties of the systems, particularly in the transverse directions.

ASTAXANTHIN PRODUCTION FROM HAEMATOCOCCUS PLUVIALIS UNDER VARIOUS LIGHT INTENSITIES AND CARBON DIOXIDE CONCENTRATIONS

The microalga Haematococcus pluvialis was cultivated in MES-volvox medium at various light intensities and CO2 concentrations. It was found that CO2 concentrations of 10 and 15%, in combination with high irradiance at initial pH =6.7, accelerate astaxanthin accumulation in H. pluvialis cells but obstruct cell growth. The purpose of this research study was to devise a one-stage process consisting of the simultaneous cultivation of H. pluvialis and astaxanthin production using high light intensity and high CO2 concentration. This could be achieved at 200 µE/m2s and 15% CO2 in growth medium at initial pH = 4.3. Compared to the traditional two-stage H. pluvialis cultivation system, this one-step process can save up to 8-9 days of astaxanthin production time. The astaxanthin content in H. pluvialis cells induced with high light intensity only or with a combination of high light intensity and high CO2 concentration had comparable astaxanthin content; 94 and 97 mg/g dry biomass, respectively. However, it was extremely low in nitrate-free medium at high irradiance alone or combined with high CO2 concentration, with an average value of 4 mg/g dry biomass. Cell density was 40% less in cultures under discontinuous illumination compared to continuous illumination. This process could serve as a microalgal CO2 mitigation system after further understanding of the CO2 fixation ability of H. pluvialis has been gained.

Carbon in the Peatlands in the Great Lakes Region

Peatlands cover only ~3% of the global land area, but store ~30% of the worlds' soil carbon. There are many different peat types that store different amounts of carbon. Most inventories of carbon storage in northern peatlands have been conducted in the expansive Sphagnum dominated peatlands. Although, northern white cedar peatlands (NW cedar, Thuja occidentalis L.) are also one of the most common peatland types in the Great Lakes Region, occupying more than 2 million hectares. NW cedar swamps are understudied, due in part to the difficulties in collection methods. General lack of rapid and consistent sampling methods has also contributed in a lack of carbon stock quantification for many peatlands. The main objective of this thesis is to quantify: 1) to evaluate peat sampling methods 2) the amount of C-stored and the rates of long-term carbon accumulation in NW cedar peatlands. We sampled 38 peatlands separated into four categories (black ash, NW cedar swamp, sedge, and Sphagnum) during the summers of 2011/2012 across northern MN and the Upper Peninsula of MI. Basal dates of peat indicate that cedar peatlands were between 1970-7790 years old. Cedar peatlands are generally shallower than Sphagnum peat, but due to their higher bulk density, hold similar amounts of carbon with our sites averaging ~800 MgC ha-1. We estimate that NW cedar peatlands store over 1.7 Gt of carbon in the Great Lakes Region. Each of the six methods evaluated had a different level of accuracy and requires varying levels of effort and resources. The depth only method and intermittent sampling method were the most accurate methods of peatland sampling.

MOLECULAR MODELING OF EPON 862-DETDA / CARBON COMPOSITES

The thermoset epoxy resin EPON 862, coupled with the DETDA hardening agent, are utilized as the polymer matrix component in many graphite (carbon fiber) composites. Because it is difficult to experimentally characterize the interfacial region, computational molecular modeling is a necessary tool for understanding the influence of the interfacial molecular structure on bulk-level material properties. The purpose of this research is to investigate the many possible variables that may influence the interfacial structure and the effect they will have on the mechanical behavior of the bulk level composite. Molecular models are established for EPON 862-DETDA polymer in the presence of a graphite surface. Material characteristics such as polymer mass-density, residual stresses, and molecular potential energy are investigated near the polymer/fiber interface. Because the exact degree of crosslinking in these thermoset systems is not known, many different crosslink densities (degrees of curing) are investigated. It is determined that a region exists near the carbon fiber surface in which the polymer mass density is different than that of the bulk mass density. These surface effects extend ~10 Å into the polymer from the center of the outermost graphite layer. Early simulations predict polymer residual stress levels to be higher near the graphite surface. It is also seen that the molecular potential energy in polymer atoms decreases with increasing crosslink density. New models are then established in order to investigate the interface between EPON 862-DETDA polymer and graphene nanoplatelets (GNPs) of various atomic thicknesses. Mechanical properties are extracted from the models using Molecular Dynamics techniques. These properties are then implemented into micromechanics software that utilizes the generalized method of cells to create representations of macro-scale composites. Micromechanics models are created representing GNP doped epoxy with varying number of graphene layers and interfacial polymer crosslink densities. The initial micromechanics results for the GNP doped epoxy are then taken to represent the matrix component and are re-run through the micromechanics software with the addition of a carbon fiber to simulate a GNP doped epoxy/carbon fiber composite. Micromechanics results agree well with experimental data, and indicate GNPs of 1 to 2 atomic layers to be highly favorable. The effect of oxygen bonded to the surface of the GNPs is lastly investigated. Molecular Models are created for systems with varying graphene atomic thickness, along with different amounts of oxygen species attached to them. Models are created for graphene containing hydroxyl groups only, epoxide groups only, and a combination of epoxide and hydroxyl groups. Results show models of oxidized graphene to decrease in both tensile and shear modulus. Attaching only epoxide groups gives the best results for mechanical properties, though pristine graphene is still favored.