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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Improving climate model coupling through a complete mesh representation: a case study with E3SM (v1) and MOAB (v5.x)

One of the fundamental factors contributing to the spatiotemporal inaccuracy in climate modeling is the mapping of solution field data between different discretizations and numerical grids used in the coupled component models. The typical climate computational workflow involves evaluation and serialization of the remapping weights during the preprocessing step, which is then consumed by the coupled driver infrastructure during simulation to compute field projections. Tools like Earth System Modeling Framework (ESMF) and TempestRemap offer capability to generate conservative remapping weights, while the Model Coupling Toolkit (MCT) that is utilized in many production climate models exposes functionality to make use of the operators to solve the coupled problem. However, such multistep processes present several hurdles in terms of the scientific workflow and impede research productivity. In order to overcome these limitations, we present a fully integrated infrastructure based on the Mesh Oriented datABase (MOAB) library, which allows for a complete description of the numerical grids and solution data used in each submodel. Through a scalable advancing-front intersection algorithm, the supermesh of the source and target grids are computed, which is then used to assemble the high-order, conservative, and monotonicity-preserving remapping weights between discretization specifications. The Fortran-compatible interfaces in MOAB are utilized to directly link the submodels in the Energy Exascale Earth System Model (E3SM) to enable online remapping strategies in order to simplify the coupled workflow process. We demonstrate the superior computational efficiency of the remapping algorithms in comparison with other state-of-the-science tools and present strong scaling results on large-scale machines for computing remapping weights between the spectral element atmosphere and finite volume discretizations on the polygonal ocean grids.

58 GEOSCIENCES↗
DOE OSTI2015

SU-E-T-597: Parameterization of the Photon Beam Dosimetry for a Commercial Linear Accelerator

Purpose: In radiation therapy, accurate data acquisition of photon beam dosimetric quantities is important for (1) beam modeling data input into a treatment planning system (TPS), (2) comparing measured and TPS modelled data, (3) a linear accelerator’s (linac) beam characteristics quality assurance process, and (4) establishing a standard data set for data comparison, etcetera. Parameterization of the photon beam dosimetry creates a portable data set that is easy to implement for different applications such as those previously mentioned. The aim of this study is to develop methods to parameterize photon percentage depth doses(PDD), profiles, and total scatter output factors(Scp). Methods: Scp, PDDs and profiles for different field sizes (from 2×2 to 40×40cm{sup 2}), depths and energies were measured in a linac using a three-dimensional water tank. All data were smoothed and profile data were also centered, symmetrized and geometrically scaled. The Scp and PDD data were analyzed using exponential functions. For modelling of open and wedge field profiles, each side was divided into three regions described by exponential, sigmoid and Gaussian equations. The model’s equations were chosen based on the physical principles described by these dosimetric quantities. The equations’ parameters were determined using a least square optimization method with the minimal amount of measured data necessary. The model’s accuracy was then evaluated via the calculation of absolute differences and distance–to–agreement analysis in low gradient and high gradient regions, respectively. Results: All differences in the PDDs’ buildup and the profiles’ penumbra regions were less than 2 mm and 0.5 mm, respectively. Differences in the low gradient regions were 0.20 ± 0.20% and 0.50 ± 0.35% for PDDs and profiles, respectively. For Scp data, all differences were less than 0.5%. Conclusion: This novel analytical model with minimum measurement requirements proved to accurately calculate PDDs, profiles, and Scp for different field sizes, depths and energies.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2011

Calculating kaon fragmentation functions from the Nambu-Jona-Lasinio jet model

The Nambu-Jona-Lasinio (NJL)-jet model provides a sound framework for calculating the fragmentation functions in an effective chiral quark theory, where the momentum and isospin sum rules are satisfied without the introduction of ad hoc parameters. Earlier studies of the pion fragmentation functions using the NJL model within this framework showed qualitative agreement with the empirical parametrizations. Here we extend the NJL-jet model by including the strange quark. The corrections to the pion fragmentation functions and corresponding kaon fragmentation functions are calculated using the elementary quark to quark-meson fragmentation functions from NJL. The results for the kaon fragmentation functions exhibit a qualitative agreement with the empirical parametrizations, while the unfavored strange quark fragmentation to pions is shown to be of the same order of magnitude as the unfavored light quark. The results of these studies are expected to provide important guidance for the analysis of a large variety of semi-inclusive data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Methodological Guidelines on Net Energy Analysis of Photovoltaic Electricity

Net Energy Analysis (NEA) is a structured, comprehensive method of quantifying the extent to which a given energy source is able to provide a net energy gain (i.e., an energy surplus) to the end user, after accounting for all the energy losses occurring along the chain of processes that are required to exploit it (i.e., for its extraction, processing and transformation into a usable energy carrier, and delivery to the end user), as well as for all the additional energy 'investments' that are required in order to carry out the same chain of processes. However, this general framework leaves the individual practitioner with a range of choices that can affect the results and thus, the conclusions of a NEA study. The current IEA PVPS guidelines were developed to provide guidance on assuring consistency, balance, and quality to enhance the credibility and reliability of the results from photovoltaic (PV) NEAs. The guidelines represent a consensus among the authors -- PV NEA experts in North America, Europe, and Asia -- for assumptions made on PV performance, process inputs and outputs, methods of analysis, and reporting of the results. Guidance is given on photovoltaic-specific parameters used as inputs in NEA and on choices and assumptions in inventory data analysis and on implementation of modelling approaches. A consistent approach towards system modelling, the functional unit, the system boundaries and allocation aspects enhances the credibility of PV electricity NEA studies and enables balanced NEA-based comparisons of different electricity producing technologies. This document provides an in-depth discussion of a common metric of NEA, namely the energy return on investment (EROI), and how this is to be interpreted vis-a-vis the deceptively similar-sounding metrics in the field of Life Cycle Assessment (LCA): cumulative energy demand (CED) and non-renewable cumulative energy demand (nr-CED) per unit output. Specifically, a number of key differences are highlighted between these metrics as applied to electricity production systems. Transparency in reporting is of the utmost importance as parameters vary with geographical zones, and a system's boundary conditions and modelling approach can affect the findings significantly. This guideline lists 16 items that should be reported in every NEA study of PV electricity.

14 SOLAR ENERGY↗
DOE OSTI2021

Aqueous-phase effects on ethanol decomposition over Ru-based catalysts

The effects of an aqueous phase on ethanol decomposition for hydrogen production over a Ru(0001) catalyst surface model have been investigated from first principles. Solvent effects on the reaction mechanism and kinetic parameters have been quantified with the help of a microkinetic reactor model, density functional theory, and an implicit solvation scheme (iSMS). Our calculations indicate that in both vapor- and aqueous-phase reaction environments, the ethanol decomposition starts with acetaldehyde formation on the surface, some of which further dehydrogenates to ketenyl species (CHCO), where the C–C bond cleaves to form methylidyne (CH) and CO. In the vapor phase, adsorbed CH gets hydrogenated to methane, and CO desorbs or undergoes methanation reducing the amount of hydrogen produced. In contrast, under aqueous phase reaction conditions, the methanation is inhibited, and the water–gas shift (WGS) reaction is accelerated, leading to complete conversion of CO to CO 2 and H 2 . Furthermore, calculations indicate that the observed reaction behavior under aqueous phase reforming conditions originates primarily from the higher water chemical potential, and implicit solvent models predict only a small solvation effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Resource selection functions based on hierarchical generalized additive models provide new insights into individual animal variation and species distributions

Habitat selection studies are designed to generate predictions of species distributions or inference regarding general habitat associations and individual variation in habitat use. Such studies frequently involve either individually indexed locations gathered across limited spatial extents and analyzed using resource selection functions (RSFs) or spatially extensive locational data without individual resolution typically analyzed using species distribution models. Both analytical methodologies have certain desirable features, but analyses that combine individual- and population-level inference with flexible non-linear functions may provide improved predictions while accounting for individual variation. Here, we describe how RSFs can be fit using hierarchical generalized additive models (HGAMs) using widely available software, providing a means to explore individual variation in habitat associations and to generate species distribution maps. We used GPS tracking data from golden eagles Aquila chrysaetos from across eastern North America with four environmental predictors to generate monthly distribution models. We considered three model structures that assumed different amounts of individual variation in the functional relationship between predictors and habitat use and used k-fold cross-validation to compare model performance. Models accounting for individual variability in shape and smoothness of functional responses performed best. Eagles exhibited the least amount of individual variation in response to land cover variables during winter months, with most individuals more closely adhering to the population-level trend. During the summer months, eagles exhibited more substantial individual variation in shape and smoothness of the functional relationships, suggesting some need to account for individual variation in eagle habitat use for both inferential and predictive purposes, during this time of year. Because they allow users to blend flexible functions with random effects structures and are well-supported by a variety of software platforms, we believe that HGAMs provide a useful addition to the suite of analyses used for modeling habitat associations or predicting species distributions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Modeling Sepsis: Establishment and Validation of a 72-Hour Swine Model of Penetrating Abdominal Trauma

Background/Objectives: Fecal peritonitis following penetrating abdominal trauma is a serious condition that often results in sepsis and organ failure. The aim of our study was to develop a novel conscious porcine model of sepsis and organ dysfunction caused by multiple penetrating injuries to the small and large intestines. Methods: Twelve female Yorkshire pigs (average weight 50.6 ± 6.5 kg) were divided into two groups: Penetrating Abdominal Trauma (PAT) (n = 8) and Control (n = 4). All surgical procedures were performed under anesthesia with adequate analgesia. In the PAT group, the small and large intestines were punctured, and feces mixed with saline were introduced into the abdominal cavity to induce peritonitis. The Control group received sham surgery with only saline solution. The animals were observed in a conscious state over a period of 72 h, vital parameters were recorded, and blood samples were taken regularly. We adapted a pig-specific SOFA score and developed pig-specific SIRS criteria and NEWS2 score to assess organ function. The model was validated by independent investigators. Results: The survival rate in the PAT group was 75%, with an average survival time of 58.5 h, while all animals in the Control group survived to euthanasia. Monitoring showed pathophysiological changes, such as tachycardia, leucopenia, and thrombocytopenia, indicative of sepsis and organ dysfunction. Blinded investigators independently confirmed the model’s validity. Conclusions: A new swine model of penetrating abdominal trauma and sepsis has been successfully developed that demonstrates significant physiological and immunologic changes comparable to human sepsis. This new model provides a realistic platform for future research into sepsis, its diagnostics, and the evaluation of therapeutic strategies.

General & Internal Medicine↗
DOE OSTI2012

Kinetically Controlled Nanostructure Formation in Self-Assembled Globular Protein–Polymer Diblock Copolymers

Aqueous processing of globular protein–polymer diblock copolymers into solid-state materials and subsequent solvent annealing enables kinetic and thermodynamic control of nanostructure formation to produce block copolymer morphologies that maintain a high degree of protein fold and function. When model diblock copolymers composed of mCherry-b-poly(N-isopropylacrylamide) are used, orthogonal control over solubility of the protein block through changes in pH and the polymer block through changes in temperature is demonstrated during casting and solvent annealing. Hexagonal cylinders, perforated lamellae, lamellae, or hexagonal and disordered micellar phases are observed, depending on the coil fraction of the block copolymer and the kinetic pathway used for self-assembly. Here, good solvents for the polymer block produce ordered structures reminiscent of coil–coil diblock copolymers, while an unfavorable solvent results in kinetically trapped micellar structures. Decreasing solvent quality for the protein improves long-range ordering, suggesting that the strength of protein interactions influences nanostructure formation. Subsequent solvent annealing results in evolution of the nanostructures, with the best ordering and the highest protein function observed when annealing in a good solvent for both blocks. While protein secondary structure was found to be almost entirely preserved for all processing pathways, UV–vis spectroscopy of solid-state films indicates that using a good solvent for the protein block enables up to 70% of the protein to be retained in its functional form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Digital modeling of human operator dynamics via class of Liapunov functions

A technique is described which is utilized for modeling human operator dynamics. The technique is based upon a model-reference system configuration and a class of Liapunov functions formulated for this purpose which possess variable characteristics. It is shown how such a class of Liapunov functions and their time derivatives is formulated. The crux of the formulation lies in three variable positive definite matrices used for the construction of the class of Liapunov functions. The form and order of these matrices depend upon the form and order of the error differential equation of the human operator model-reference system. These matrices can be modified to include nonlinear functions of the human operator model.

Mekel, R.↗
NASA NTRS1990

One- and two-dimensional Stirling machine simulation using experimentally generated flow turbulence models

Investigations of one- and two-dimensional (1- or 2-D) simulations of Stirling machines centered around experimental data generated by the U. of Minnesota Mechanical Engineering Test Rig (METR) are covered. This rig was used to investigate oscillating flows about a zero mean with emphasis on laminar/turbulent flow transitions in tubes. The Space Power Demonstrator Engine (SPDE) and in particular, its heater, were the subjects of the simulations. The heater was treated as a 1- or 2-D entity in an otherwise 1-D system. The 2-D flow effects impacted the transient flow predictions in the heater itself but did not have a major impact on overall system performance. Information propagation effects may be a significant issue in the simulation (if not the performance) of high-frequency, high-pressure Stirling machines. This was investigated further by comparing a simulation against an experimentally validated analytic solution for the fluid dynamics of a transmission line. The applicability of the pressure-linking algorithm for compressible flows may be limited by characteristic number (defined as flow path information traverses per cycle); this warrants further study. Lastly the METR was simulated in 1- and 2-D. A two-parameter k-w foldback function turbulence model was developed and tested against a limited set of METR experimental data.

Goldberg, Louis F.↗
DOE OSTI2020

High Temperature Erosion Modeling in Particle Based CSP Systems

1. Introduction. Wear and erosion damage of materials from solid particle and surface interactions is a major issue in various industries. Although more common in mining and oil and gas production, erosion is becoming a critical issue in renewable technologies as well such as particle based concentrated solar thermal power (CSP) systems. In particle based CSP systems, solid particles are used to absorb solar energy and as thermal storage. However, these particles may cause significant amount of wear to system components while through the system at high temperatures. This damage can be costly, and therefore, requires a greater understanding of solid particle erosion in CSP systems. Throughout the years, models and tools have been developed to predict and control erosion in industries such as oil and gas production. However, these erosion models and erosion prediction tools have been mainly developed based on erosion data for much higher velocities and lower temperatures, i.e. the operating conditions for which the existing models have been built are not pertinent to those expected in CSP system. It is known that erosion depends on many factors such as material properties, erodent particle properties, and particle impact speed and angle. However, the effect of temperature on erosion is not vastly investigated. In this work, a temperature-based correlation is introduced that will be used to modify the existing erosion models to predict erosion rates at velocities and temperatures relevant to Gen3 CSP systems. The existing models are first validated against erosion experiments run at low temperatures and low velocities. Subsequently, a temperature correction term is developed that can extend the existing models to high temperatures, based on the available experimental data showing the effect of temperature on impact erosion. 2. Erosion Models. Continuing sequence of impacts from solid particles on surfaces would result in loss of material due to mechanical interaction between solid surface and particles. Erosion equations have been developed to predict erosion under different conditions and erosion mechanism, including cutting and deformation erosion. These models are mainly either mechanistic, empirical, and semi-mechanistic models, when the latter combine the theory of the erosion mechanism and particle motion with the available experimental data. One of the first empirical correlation was introduced by American Petroleum Institute (API) Recommended Practice (RP) 14E [1]. This correlation was very conservative, and several improved empirical and semi-mechanistic equations were developed in the years following. More recently, the models introduced by Erosion/Corrosion Research Center (E/CRC) at the University of Tulsa and Arabnejad. et al. [2] are frequently used in the literature and industry, as they account for many parameters affecting erosion including particle impact speed and angle, material density and hardness, and particle size and shape. However, both these models were developed based on data at relatively high velocities and also do not take into account any mechanical changes in material associated with thermal cycling at high temperatures. 3. Erosion Prediction at High Temperatures. In this work, the accuracy of Arabnejad et al. model and E/CRC model is investigated to predict impact erosion at conditions relevant to Gen3 CSP systems. Two significant deviations expected in Gen3 systems compared to operating conditions used to build these models are particle impact velocities and system temperature. As a first step, the performance of these models was validated at low velocities and temperatures. Impact erosion experiments were conducted on SS316 coupons using HSP 40/70 ceramic particles. Assuming particle rate of 1 kg/s/m, 0.0254 m of particle curtain thickness, and particle velocity of 1.5 m/s in the system, an overall erosion of 0.59 mm/year was calculated. The experimental results were subsequently compared to those from computational simulations and erosion of 0.47 mm/year was obtained using the Arabnejad et al. model. The results indicated that the models work well at low velocities and low temperature conditions. To account for temperature effect, a mathematical correlation was developed using data published by DUCOM [3] for Inconel 600 eroded by alumina particles at high velocities. The correlation was applied to both Arabnejad et. al model and the E/CRC model. The prediction results from these modified models were within 20% of this experimental data. Predictions of of erosion by the modified E/CRC model at three different temperatures are made. Similar to the calculation at low temperature, a typical CSP system with 1 kg/s/m of particle flow rate per unit length of the particle curtain and a curtain thickness of 0.0254 m is assumed. The annual thickness loss calculations were run for different particle impact velocities, assuming a uniform particle impact area equal to the cross-sectional area of the curtain (particle-particle interactions and dispersion of particles are not considered in obtaining the results). It is observed that erosion increases exponentially as temperature increases. Furthermore, it is also noted that, erosion changes non-linearly with impact velocity. Currently, experiments are also being conducted to measure erosion of SS316 at 800 ºC with HSP 40/70 particles at low impact velocities. We expect to use the results from high temperature testing to further improve the temperature correlation function. Similar models are also being developed for abrasion erosion resulting from particle sliding along the surfaces as well as attrition from particle to particle and particle to surface interactions. References. [1] Institute, A. P. (1991). API Recommended Practice for Design and Installation of Offshore Production Platform Piping System, API RP 14E. [2] Arabnejad, H., Mansouri, A., Shirazi, S. A., and McLaury, B. S. (2015a). Development of mechanistic erosion equation for solid particles. Wear, 332–333, 1044–1050. http://doi.org/10.1016/j.wear.2015.01.031. [3] https://ducom.com/high-temperature-erosion-evaluating-sample-wear/

14 SOLAR ENERGY↗
DOE OSTI2021

Mechanistic Investigation of Molybdenum Disulfide Defect Photoluminescence Quenching by Adsorbed Metallophthalocyanines

Lattice defects play an important role in determining the optical and electrical properties of monolayer semiconductors such as MoS 2 . Although the structures of various defects in monolayer MoS 2 are well studied, little is known about the nature of the fluorescent defect species and their interaction with molecular adsorbates. In this study, the quenching of the low-temperature defect photoluminescence (PL) in MoS 2 is investigated following the deposition of metallophthalocyanines (MPcs). The quenching is found to significantly depend on the identity of the phthalocyanine metal, with the quenching efficiency decreasing in the order CoPc > CuPc > ZnPc, and almost no quenching by metal-free H 2 Pc is observed. Futher, time-correlated single photon counting (TCSPC) measurements corroborate the observed trend, indicating a decrease in the defect PL lifetime upon MPc adsorption, and the gate voltage-dependent PL reveals the suppression of the defect emission even at large Fermi level shifts. Density functional theory modeling argues that the MPc complexes stabilize dark negatively charged defects over luminescent neutral defects through an electrostatic local gating effect. These results demonstrate the control of defectbased excited-state decay pathways via molecular electronic structure tuning, which has broad implications for the design of mixeddimensional optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Adaptive Shape Functions and Internal Mesh Adaptation for Modelling Progressive Failure in Adhesively Bonded Joints

Enhanced finite elements are elements with an embedded analytical solution that can capture detailed local fields, enabling more efficient, mesh independent finite element analysis. The shape functions are determined based on the analytical model rather than prescribed. This method was applied to adhesively bonded joints to model joint behavior with one element through the thickness. This study demonstrates two methods of maintaining the fidelity of such elements during adhesive non-linearity and cracking without increasing the mesh needed for an accurate solution. The first method uses adaptive shape functions, where the shape functions are recalculated at each load step based on the softening of the adhesive. The second method is internal mesh adaption, where cracking of the adhesive within an element is captured by further discretizing the element internally to represent the partially cracked geometry. By keeping mesh adaptations within an element, a finer mesh can be used during the analysis without affecting the global finite element model mesh. Examples are shown which highlight when each method is most effective in reducing the number of elements needed to capture adhesive nonlinearity and cracking. These methods are validated against analogous finite element models utilizing cohesive zone elements.

computational mechanics↗
DOE OSTI2011

Experimental demonstration of a quantum annealing algorithm for the traveling salesman problem in a nuclear-magnetic-resonance quantum simulator

The method of quantum annealing (QA) is a promising way for solving many optimization problems in both classical and quantum information theory. The main advantage of this approach, compared with the gate model, is the robustness of the operations against errors originated from both external controls and the environment. In this work, we succeed in demonstrating experimentally an application of the method of QA to a simplified version of the traveling salesman problem by simulating the corresponding Schroedinger evolution with a NMR quantum simulator. The experimental results unambiguously yielded the optimal traveling route, in good agreement with the theoretical prediction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Self-assembling of formic acid on the partially oxidized p (2×1) Cu(110) surface reconstruction at low coverages

Carbon dioxide (CO 2 ) reduction for synthetic fuel generation could be an integral part of a sustainable energy future. Copper (Cu) is the leading electrocatalyst for CO 2 reduction to produce multiple C-containing products such as C1 and C2 hydrocarbons and oxygenates. Understanding the mechanisms leading to their production could help optimize these pathways further. Adsorption studies of the many possible intermediates on well-characterized surfaces are crucial to elucidating these mechanisms. In this work, we explore the adsorption configurations of formic acid (HCOOH) on the surface of the partially oxidized p (2 × 1) reconstruction of the Cu(110) surface, using low-temperature scanning tunneling and atomic force microscopy, in conjunction with density functional theory modeling. We find that HCOOH adsorbs favorably on the CuO chain comprising the reconstruction. The adsorption interactions involve dative bonding of the carbonyl O to the oxidized Cu and hydrogen bonding of the OH group to the surface O or to an adjacently adsorbed HCOOH molecule. Furthermore, cooperative adsorption of the molecules occurs, forming two- to three-molecule-long oligomer chains, facilitated by intermolecular hydrogen bonding and mutual polarization of the CuO acid-base adsorption sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

A self-consistent global model of solenoidal-type inductively coupled plasma discharges including the effects of radio-frequency bias power

We developed a self-consistent global simulator of solenoidal-type inductively coupled plasma discharges and observed the effect of the radio-frequency (rf) bias power on the plasma density and the electron temperature. We numerically solved a set of spatially averaged fluid equations for charged particles, neutrals, and radicals. Absorbed power by electrons is determined by using an analytic electron heating model including the anomalous skin effect. To analyze the effects of rf bias power on the plasma properties, our model also combines the electron heating and global transport modules with an rf sheath module in a self-consistent manner. The simulation results are compared with numerical results by using the commercial software package cfd-ace + (ESI group) and experimental measurements by using a wave cutoff probe and a single Langmuir probe.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Modeling solvation effects in real-space and real-time within density functional approaches

The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that are close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the OCTOPUS code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

An analytical gate tunneling current model for MOSFETs

Gate tunneling current of MOSFETs is an important factor in modeling ultra small devices. In this paper, gate tunneling in present-generation MOSFETs is studied. In the proposed model, we calculate the electron wave function at the semiconductor-oxide interface and inversion charge by treating the inversion layer as a potential well, including some simplifying assumptions. Then we compute the gate tunneling current using the calculated wave function. The proposed model results have an excellent agreement with experimental results in the literature.

36 MATERIALS SCIENCE↗