Field Theoretical Approach to Electrochemical Deposition

In this work we present an application of the lambda-phi^4 field theoretical model to the adsorption of atoms and molecules on metallic surfaces - the electrochemical deposition. The usual approach to this system consists in the computational simulation using Monte Carlo techniques of an effective lattice-gas Hamiltonian. We construct an effective model towards a comparison between the lattice-gas Hamiltonian and the discrete version of the lambda-phi^4 Hamiltonian, obtaining the relationships between the model parameters and electrochemical quantities. The lambda-phi^4 model is studied in the mean field approximation, and the results are fitted and compared to numerical simulated and experimental data.Comment: 9 pages, 5 figure

Underpotential deposition of Cu on Au(111) in sulfate-containing electrolytes: a theoretical and experimental study

We study the underpotential deposition of Cu on single-crystal Au(111) electrodes in sulfate-containing electrolytes by a combination of computational statistical-mechanics based lattice-gas modeling and experiments. The experimental methods are in situ cyclic voltammetry and coulometry and ex situ Auger electron spectroscopy and low-energy electron diffraction. The experimentally obtained voltammetric current and charge densities and adsorbate coverages are compared with the predictions of a two-component lattice-gas model for the coadsorption of Cu and sulfate. This model includes effective, lateral interactions out to fourth-nearest neighbors. Using group-theoretical ground-state calculations and Monte Carlo simulations, we estimate effective electrovalences and lateral adsorbate--adsorbate interactions so as to obtain overall agreement with experiments, including both our own and those of other groups. In agreement with earlier work, we find a mixed R3xR3 phase consisting of 2/3 monolayer Cu and 1/3 monolayer sulfate at intermediate electrode potentials, delimited by phase transitions at both higher and lower potentials. Our approach provides estimates of the effective electrovalences and lateral interaction energies, which cannot yet be calculated by first-principles methods.Comment: 36 pages, 14 Postscript figures are in uufiles for

Two-dimensional lattice-fluid model with water-like anomalies

We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the "Mercedes Benz" type, i.e., they possess a D3 (equilateral triangle) symmetry, with three bonding arms. Bond formation depends both on orientation and local density. We work out phase diagrams, response functions, and stability limits for the liquid phase, making use of a generalized first order approximation on a triangle cluster, whose accuracy is verified, in some cases, by Monte Carlo simulations. The phase diagram displays one ordered (solid) phase which is less dense than the liquid one. At fixed pressure the liquid phase response functions show the typical anomalous behavior observed in liquid water, while, in the supercooled region, a reentrant spinodal is observed.Comment: 9 pages, 1 table, 7 figure

Time correlations and 1/f behavior in backscattering radar reflectivity measurements from cirrus cloud ice fluctuations

The state of the atmosphere is governed by the classical laws of fluid motion and exhibits correlations in various spatial and temporal scales. These correlations are crucial to understand the short and long term trends in climate. Cirrus clouds are important ingredients of the atmospheric boundary layer. To improve future parameterization of cirrus clouds in climate models, it is important to understand the cloud properties and how they change within the cloud. We study correlations in the fluctuations of radar signals obtained at isodepths of winter and fall cirrus clouds. In particular we focus on three quantities: (i) the backscattering cross-section, (ii) the Doppler velocity and (iii) the Doppler spectral width. They correspond to the physical coefficients used in Navier Stokes equations to describe flows, i.e. bulk modulus, viscosity, and thermal conductivity. In all cases we find that power-law time correlations exist with a crossover between regimes at about 3 to 5 min. We also find that different type of correlations, including 1/f behavior, characterize the top and the bottom layers and the bulk of the clouds. The underlying mechanisms for such correlations are suggested to originate in ice nucleation and crystal growth processes.Comment: 33 pages, 9 figures; to appear in the Journal of Geophysical Research - Atmosphere

C-ME: A 3D Community-Based, Real-Time Collaboration Tool for Scientific Research and Training

The need for effective collaboration tools is growing as multidisciplinary proteome-wide projects and distributed research teams become more common. The resulting data is often quite disparate, stored in separate locations, and not contextually related. Collaborative Molecular Modeling Environment (C-ME) is an interactive community-based collaboration system that allows researchers to organize information, visualize data on a two-dimensional (2-D) or three-dimensional (3-D) basis, and share and manage that information with collaborators in real time. C-ME stores the information in industry-standard databases that are immediately accessible by appropriate permission within the computer network directory service or anonymously across the internet through the C-ME application or through a web browser. The system addresses two important aspects of collaboration: context and information management. C-ME allows a researcher to use a 3-D atomic structure model or a 2-D image as a contextual basis on which to attach and share annotations to specific atoms or molecules or to specific regions of a 2-D image. These annotations provide additional information about the atomic structure or image data that can then be evaluated, amended or added to by other project members

Pretreatment Engineering Platform Phase 1 Final Test Report

Pacific Northwest National Laboratory (PNNL) was tasked by Bechtel National Inc. (BNI) on the River Protection Project, Hanford Tank Waste Treatment and Immobilization Plant (RPP-WTP) project to conduct testing to demonstrate the performance of the WTP Pretreatment Facility (PTF) leaching and ultrafiltration processes at an engineering-scale. In addition to the demonstration, the testing was to address specific technical issues identified in Issue Response Plan for Implementation of External Flowsheet Review Team (EFRT) Recommendations - M12, Undemonstrated Leaching Processes.( ) Testing was conducted in a 1/4.5-scale mock-up of the PTF ultrafiltration system, the Pretreatment Engineering Platform (PEP). Parallel laboratory testing was conducted in various PNNL laboratories to allow direct comparison of process performance at an engineering-scale and a laboratory-scale. This report presents and discusses the results of those tests

Clinical Sequencing Exploratory Research Consortium: Accelerating Evidence-Based Practice of Genomic Medicine

Despite rapid technical progress and demonstrable effectiveness for some types of diagnosis and therapy, much remains to be learned about clinical genome and exome sequencing (CGES) and its role within the practice of medicine. The Clinical Sequencing Exploratory Research (CSER) consortium includes 18 extramural research projects, one National Human Genome Research Institute (NHGRI) intramural project, and a coordinating center funded by the NHGRI and National Cancer Institute. The consortium is exploring analytic and clinical validity and utility, as well as the ethical, legal, and social implications of sequencing via multidisciplinary approaches; it has thus far recruited 5,577 participants across a spectrum of symptomatic and healthy children and adults by utilizing both germline and cancer sequencing. The CSER consortium is analyzing data and creating publically available procedures and tools related to participant preferences and consent, variant classification, disclosure and management of primary and secondary findings, health outcomes, and integration with electronic health records. Future research directions will refine measures of clinical utility of CGES in both germline and somatic testing, evaluate the use of CGES for screening in healthy individuals, explore the penetrance of pathogenic variants through extensive phenotyping, reduce discordances in public databases of genes and variants, examine social and ethnic disparities in the provision of genomics services, explore regulatory issues, and estimate the value and downstream costs of sequencing. The CSER consortium has established a shared community of research sites by using diverse approaches to pursue the evidence-based development of best practices in genomic medicine

Tank 241-C-103 vapor and gas sampling Data Quality Objectives

Two problems are addressed in this report: Potential flammability of gases, vapors, and an aerosol in tank 241-C-103 (hereafter identified as C-103) and potential worker health and safety hazards associated with the toxicity of constituents in C-103. Previous work indicated the potential presence of a fog in the tank, and the fuel content of the tank gases, vapors, and aerosol may be too high to permit work in the tank. Ten reports of adverse health effects associated with vapor exposures near C-103 or in C-Farm have been made by workers. Reported symptoms include headaches, burning sensations in nose and throat, nausea, and impaired pulmonary function. Data are needed to identify and quantify constituents of the C-103 headspace to address potential vapor toxicity. When the compounds of toxicological interest in the tank headspace are identified, industry hygienists can assess ``worst-case`` worker exposure levels and focus their industrial hygiene monitoring strategy on these target compounds. Final recommendations on the required level of personal protective equipment will be based on the worker breathing zone levels of these chemicals