The Experts below are selected from a list of 246 Experts worldwide ranked by ideXlab platform

David J Leggett - One of the best experts on this subject based on the ideXlab platform.

  • lab hira hazard identification and risk analysis for the Chemical Research laboratory part 2 risk analysis of laboratory operations
    Journal of Chemical Health and Safety, 2012
    Co-Authors: David J Leggett
    Abstract:

    The combination of hazard evaluation and risk analysis is an organized effort to pinpoint weaknesses in the design and operation of facilities that could lead to accidental or unintentional Chemical releases, fires or explosions. These studies assist organizations with the goal of improving safety and managing the risk of operations. However, reported data on incidents in academic chemistry laboratories indicates that the accident rate is 10–50 times higher than that in industrial laboratories. These data suggest that risk reduction efforts in academic laboratories are less successful than those practiced by the Chemical industry. Investigation findings of accidents in academic laboratories often point to the absence of a risk analysis of the synthesis that led to the accident. This paper discusses the relationship between the hazards and consequences of an upset event, the likelihood of the upset happening, and the resulting risk to personnel, property and the environment. Some well-established risk procedures have been adapted to the task of hazard identification and risk assessment in the Chemical Research laboratory. These risk studies are preceded by a Chemical Hazard Review that is used to identify those aspects of a Chemical synthesis that could have a hazardous outcome if there is an upset or a deviation from the desired synthesis procedure. A powerful advantage of this approach is that it encourages and enables a Research laboratory group to consider less obvious ways in which an upset may occur, even though it may seem unlikely at first consideration. The risk assessment becomes much more than a mechanistic check-list type of review making it more likely that potential failures and problems, not previously encountered with this activity, will be identified.

  • Identifying hazards in the Chemical Research laboratory
    Process Safety Progress, 2012
    Co-Authors: David J Leggett
    Abstract:

    A review of 27 Chemical Hygiene plans and safety manuals used in university chemistry labs, and posted on the Internet, suggests that the use of hazard identification and risk analysis procedures in academia is an infrequent practice. This, unfortunately, is the genesis of accidents. However, a goal of zero incidents and accidents in the laboratory is desired, and it can be achieved with systematic hazard identification and risk analyses procedures. This article describes a three part process to assess the risks of any work that involves Chemical reactions in the Research laboratory. The first step identifies the hazard potentials of a Chemical synthesis study. This hazards' review helps Researchers to fully appreciate the nature and extent of the potential hazards of the planned synthesis study. The second step involves conducting a formal risk analysis, and the third step develops and implements risk minimization measures. This described process is used to lower accident rates by helping Researchers understand the hazards and to implement hazard minimization controls and conditions before starting Chemical synthesis studies. © 2012 American Institute of Chemical Engineers Process Saf Prog, 2012

Isaac Meadows - One of the best experts on this subject based on the ideXlab platform.

Joe P Richmond - One of the best experts on this subject based on the ideXlab platform.

  • ethical conduct in Chemical Research and publishing
    Advanced Synthesis & Catalysis, 2013
    Co-Authors: Ryoji Noyori, Joe P Richmond
    Abstract:

    In recent years the incidence of scientific misconduct has increased. While the direct responsibility lies with the individual Researcher, the educational role of mentors and Research institutions needs rethinking and renewal. Researchers, principal investigators, departments, institutions, funding agencies, Chemical societies, publishers, scientific journal editors, referees and editorial board members all have responsibilities in order to maintain the integrity of chemistry within the scientific community and to restore the confidence of the general public in chemistry as a responsible contributor to the solutions of the global problems facing mankind in this century.

Pavlo O Dral - One of the best experts on this subject based on the ideXlab platform.

  • mlatom a program package for quantum Chemical Research assisted by machine learning
    Journal of Computational Chemistry, 2019
    Co-Authors: Pavlo O Dral
    Abstract:

    : MLatom is a program package designed for computationally efficient simulations of atomistic systems with machine-learning (ML) algorithms. It can be used out-of-the-box as a stand-alone program with a user-friendly online manual. The use of MLatom does not require extensive knowledge of machine learning, programming, or scripting. The user need only prepare input files and choose appropriate options. The program implements kernel ridge regression and supports Gaussian, Laplacian, and Matern kernels. It can use arbitrary, user-provided input vectors and can convert molecular geometries into input vectors corresponding to several types of built-in molecular descriptors. MLatom saves and re-uses trained ML models as needed, in addition to estimating the generalization error of ML setups. Various sampling procedures are supported and the gradients of output properties can be calculated. The core part of MLatom is written in Fortran, uses standard libraries for linear algebra, and is optimized for shared-memory parallel computations. © 2019 Wiley Periodicals, Inc.

Scott Altmann - One of the best experts on this subject based on the ideXlab platform.

  • geo Chemical Research a key building block for nuclear waste disposal safety cases
    Journal of Contaminant Hydrology, 2008
    Co-Authors: Scott Altmann
    Abstract:

    Abstract Disposal of high level radioactive waste in deep underground repositories has been chosen as solution by several countries. Because of the special status this type waste has in the public mind, national implementation programs typically mobilize massive R&D efforts, last decades and are subject to extremely detailed and critical social-political scrutiny. The culminating argument of each program is a ‘Safety Case’ for a specific disposal concept containing, among other elements, the results of performance assessment simulations whose object is to model the release of radionuclides to the biosphere. Public and political confidence in performance assessment results (which generally show that radionuclide release will always be at acceptable levels) is based on their confidence in the quality of the scientific understanding in the processes included in the performance assessment model, in particular those governing radionuclide speciation and mass transport in the geological host formation. Geochemistry constitutes a core area of Research in this regard. Clay-mineral rich formations are the subjects of advanced radwaste programs in several countries (France, Belgium, Switzerland…), principally because of their very low permeabilities and demonstrated capacities to retard by sorption most radionuclides. Among the key processes which must be represented in performance assessment models are (i) radioelement speciation (redox state, speciation, reactions determining radionuclide solid-solution partitioning) and (ii) diffusion-driven transport. The safety case must therefore demonstrate a detailed understanding of the physical–Chemical phenomena governing the effects of these two aspects, for each radionuclide, within the geological barrier system. A wide range of coordinated (and internationally collaborated) Research has been, and is being, carried out in order to gain the detailed scientific understanding needed for constructing those parts of the Safety Case supporting how radionuclide transfer is represented in the performance assessment model. The objective here is to illustrate how geoChemical Research contributes to this process and, above all, to identify a certain number of subjects which should be treated in priority.