90 research outputs found
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
Entropy-driven phase transition in a polydisperse hard-rods lattice system
We study a system of rods on the 2d square lattice, with hard-core exclusion.
Each rod has a length between 2 and N. We show that, when N is sufficiently
large, and for suitable fugacity, there are several distinct Gibbs states, with
orientational long-range order. This is in sharp contrast with the case N=2
(the monomer-dimer model), for which Heilmann and Lieb proved absence of phase
transition at any fugacity. This is the first example of a pure hard-core
system with phases displaying orientational order, but not translational order;
this is a fundamental characteristic feature of liquid crystals
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
Complex-Temperature Properties of the Ising Model on 2D Heteropolygonal Lattices
Using exact results, we determine the complex-temperature phase diagrams of
the 2D Ising model on three regular heteropolygonal lattices, (kagom\'{e}), , and (bathroom
tile), where the notation denotes the regular -sided polygons adjacent to
each vertex. We also work out the exact complex-temperature singularities of
the spontaneous magnetisation. A comparison with the properties on the square,
triangular, and hexagonal lattices is given. In particular, we find the first
case where, even for isotropic spin-spin exchange couplings, the nontrivial
non-analyticities of the free energy of the Ising model lie in a
two-dimensional, rather than one-dimensional, algebraic variety in the
plane.Comment: 31 pages, latex, postscript figure
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
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
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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
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Screening for organic solvents in Hanford waste tanks using organic vapor concentrations
The potential ignition of organic liquids stored in the Hanford Site high-level radioactive waste tanks has been identified as a safety issue because expanding gases could potentially affect tank dome integrity. Organic liquid waste has been found in some of the waste tanks, but most are thought to contain only trace amounts. Due to the inhomogeneity of the waste, direct sampling of the tank waste to locate organic liquids may not conclusively demonstrate that a given tank is free of risk. However, organic vapors present above the organic liquid waste can be detected with a high degree of confidence and can be used to identify problem tanks. This report presents the results of a screening test that has been applied to 82 passively ventilated high-level radioactive waste tanks at the Hanford Site to identify those that might contain a significant amount of organic liquid waste. It includes seven tanks not addressed in the previous version of this report, Screening for Organic Solvents in Hanford Waste Tanks Using Total Non-Methane Organic Compound Vapor Concentrations. The screening test is based on a simple model of the tank headspace that estimates the effective surface area of semivolatile organic liquid waste in a tank. Analyses indicate that damage to the tank dome is credible only if the organic liquid burn rate is above a threshold value, and this can occur only if the surface area of organic liquid in a tank is above a corresponding threshold value of about one square meter. Thirteen tanks were identified as potentially containing at least that amount of semivolatile organic liquid based on conservative estimates. Most of the tanks identified as containing potentially significant quantities of organic liquid waste are in the 241-BY and 241-C tank farms, which agrees qualitatively with the fact that these tank farms received the majority of the PUREX process organic wash waste and waste organic liquids
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