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Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

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npj Computational Materials 2023年第1期9卷 2000-2007页

作者： Yu Xie Jonathan Vandermause Senja Ramakers Nakib H.Protik Anders Johansson Boris Kozinsky John A.Paulson School of Engineering and Applied Sciences Harvard UniversityCambridgeMAUSA Department of Physics Harvard UniversityCambridgeMAUSA Corporate Sector Research and Advance Engineering Robert Bosch GmbHRenningenUSA Interdisciplinary Centre for Advanced Materials Simulation Ruhr-Universität BochumBochumGermany robert bosch llc Research and Technology CenterWatertownMAUSA

Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic *** learning methods have been recently developed to train force fields efficiently and *** them,Bayesian active learning utilizes principled uncertainty quantification to make data acquisition *** this work,we present a general Bayesian active learning workflow,where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion *** circumvent the high computational cost of the sparse Gaussian process uncertainty calculation,we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of *** demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide(SiC)polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately *** resulting model exhibits close agreement with both ab initio calculations and experimental measurements,and outperforms existing empirical models on vibrational and thermal *** active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.

关键词： computer thermal utilize

Do tensile and shear forces exerted on cells influence mechanotransduction through stored energy considerations?

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BIOCELL 2024年第4期48卷 525-540页

作者： FREDERICK H.SILVER TANMAY DESHMUKH Department of Pathology and Laboratory Medicine Robert Wood Johnson Medical SchoolRutgersThe State University of New JerseyPiscatawayNJ 08854USA OptoVibronex LLC.Ben Franklin Tech PartnersBethlehemPA 18015USA

All tissues in the body are subjected externally to gravity and internally by collagenﬁbril and cellular retractive forces that create stress and energy equilibrium required for *** involves mechanical work(force through a distance)and energy storage as kinetic and potential *** leads to changes in cell mitosis or apoptosis and the synthesis or loss of tissue *** involves the application of energy directly to cells through integrin-mediated processes,cell-cell connections,stretching of the cell cytoplasm,and activation of the cell nucleus via yes-associated protein(YAP)and transcriptional coactivator with PDZ-motif(TAZ).These processes involve numerous complexes,intermediate molecules,and multiple *** pathways have been identiﬁed from research studies on vertebrate cell culture and from studies in *** pathways involve mechanosensors and other molecules that activate the *** review discusses the mitogen-activated protein kinase(MAPK)family,Hippo,Hedgehog,and Wingless-related integration site(WNT)/βcatenin signaling *** mediators covered includeβcatenin,ion channels,growth factors,hormone receptors,members of the Ras superfamily,and components of the linker of nucleoskeleton and cytoskeleton(LINC)***,the interrelationship among the different pathways remains to be clariﬁ***-mediated mechanotransduction involves direct tensile loading and energy applied to the cell membrane via collagenﬁbril *** energy is transferred between cells by stretching the cell-cell connections involving cadherins and the WNT/βcatenin *** alterations induce changes in intracellular events in the cytoskeleton and nuclear skeleton caused by the release of YAP and *** coactivators then penetrate through the nuclear pores and inﬂuence nuclear cell *** in the balance of forces and energy applied to cells and tissues is hypothesized to shift th

关键词： MAPK family Hippo Hedgehog WNT pathway βcatenin Ion channels Growth factor receptors Hormone receptors Ras superfamily LINC complex Collagen Cadherins

The Traveling Wave Reactor: Design and Development

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Engineering 2016年第1期2卷 88-96页

作者： John Gilleland robert Petroski Kevan Weaver Terra Power llc

The traveling wave reactor （TWR） is a once-through reactor that uses in situ breeding to greatly reduce the need for enrichment and reprocessing. Breeding converts incoming subcritical reload fuel into new critical fuel, allowing a breed-burn wave to propagate. The concept works on the basis that breed-burn waves and the fuel move relative to one another. Thus either the fuel or the waves may move relative to the stationary observer. The most practical embodiments of the TWR involve moving the fuel while keeping the nuclear reactions in one place-sometimes referred to as the standing wave reactor （SWR）. TWRs can operate with uranium reload fuels including totally depleted uranium, natural uranium, and low-enriched fuel （e.g., 5.5% 23sU and below）, which ordinarily would not be critical in a fast spectrum. Spent light water reactor （LWR） fuel may also serve as TWR reload fuel. In each of these cases, very efficient fuel usage and significant reduction of waste volumes are achieved without the need for re- processing. The ultimate advantages of the TWR are realized when the reload fuel is depleted uranium, where after the startup period, no enrichment facilities are needed to sustain the first reactor and a chain of successor reactors. TerraPower＇s conceptual and engineering design and associated technolo- gy development activities have been underway since late 2006, with over 50 institutions working in a highly coordinated effort to place the first unit in operation by 2026. This paper summarizes the TWR technology： its development program, its progress, and an analysis of its social and economic benefits.

关键词： Nuclear energyElectricity generationAdvanced reactorTraveling wave reactorSustainability

Cancer stem cell plasticity and tumor hierarchy

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World Journal of Stem Cells 2015年第1期7卷 27-36页

作者： Marina Carla Cabrera robert E Hollingsworth Elaine M Hurt MedImmune LLC Department of Oncology ResearchGaithersburg MD 20878 United States

The origins of the complex process of intratumoral heterogeneity have been highly debated and different cellular mechanisms have been hypothesized to account for the diversity within a tumor. The clonal evolution and cancer stem cell(CSC) models have been proposed as drivers of this heterogeneity. However, the concept of cancer stem cell plasticity and bidirectional conversion between stem and non-stem cells has added additional complexity to these highly studied paradigms and may help explain the tumor heterogeneity observed in solid tumors. The process of cancer stem cell plasticity in which cancer cel s harbor the dynamic ability of shifting from a non-CSC state to a CSC state and vice versa may be modulated by specific microenvironmental signals and cellular interactions arising in the tumor niche. In addition to promoting CSC plasticity, these interactions may contribute to the cellular transformation of tumor cells and affect response to chemotherapeutic and radiation treatments by providing CSCs protection from these agents. Herein, we review the literature in support of this dynamic CSC state, discuss the effectors of plasticity, and examine their role in the development and treatment of cancer.

关键词： Cancer stem cells Stem cell Plasticity Tumor hierarchy Microenvironment Immune-mediatedtherapies Epithelial-to-mesenchymal transition

UCIMS: Advances in geotechnical construction and performance monitoring

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Journal of Rock Mechanics and Geotechnical Engineering 2015年第2期7卷 207-212页

作者： Raphael Siebenmann Hai-Tien Yu robert Bachus Geosyntec Consultants 1255 Roberts Boulevard Kennesaw GA USA Specto Technology llc

The Crossrail project currently under construction in Central London has been described as ＂The Big Digon Steroids＂, obviously referencing the Central Artery/Tunnel project in Boston completed in 2007. Toaddress the multiple demands for timely construction performance monitoring, Crossrail envisioned theunderground construction information management system （UCIMS） to monitor construction progressand structural health along the entire route, with a network of geotechnical instruments （i.e. slope inclinometers,extensometers, piezometers, etc.） and tunnel boring machine （TBM） position *** UCIMS is a geospatially referenced relational database that was developed using an open sourcegeographic information system （GIS） that allowed all stakeholders near immediate feedback of constructionperformance. The purpose of this article is to provide a brief history of geotechnical andstructural monitoring software, to describe the structure and operation of the UCIMS, and to demonstratehow the functionality afforded by this system provided the requisite feedback to the *** will be given regarding how the data management and visualization concepts incorporatedinto the UCIMS advanced the geotechnical construction industry. 2015 Institute of Rock and Soil Mechanics, Chinese Academy of Sciences. Production and hosting byElsevier B.V. All rights reserved.

关键词： Tunneling Geotechnical data management Geographic information system(GIS) Web-based user interface

Desingularized boundary integral equations and their applications in wave dynamics and wave-body interaction problems

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Journal of Ocean Engineering and Science 2016年第1期1卷 11-29页

作者： Yusong Cao robert F.Beck C-Z Marine Technology LLCHoustonTXUSA Department of Naval Architecture and Marine Engineering The University of MichiganAnn ArborMIUSA

Over the past 30 years or so,desingularized boundary integral equations(DBIEs)have been used to study water wave dynamics and body motion *** the potential flow modeling,unlike conventional boundary integral methods,a DBIE separates the integration surface and the control(collocation)surface,resulting in a BIE with non-singular *** desingularization allows simpler and faster numerical evaluation of the boundary integrals,and consequently faster numerical *** this paper,derivations of different forms of DBIEs are given and the fundamental aspects and advantages of the DBIEs are reviewed and *** examples of applications of DBIEs in wave dynamics and body motion dynamics are given and the outlook of future development of the desingularized methods is discussed.

关键词： Desingularized boundary integral equations Potential flows Wave dynamics Wave-body interactions.

The effectiveness of mI SMART:A nurse practitioner led technology intervention for multiple chronic conditions in primary care

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International Journal of Nursing Sciences 2018年第2期5卷 131-137页

作者： Jennifer A.Mallow Laurie A.Theeke Elliott Theeke Brian K.Mallow West Virginia University School of NursingUnited States of America Sovern Run LLCUnited States of America

Aims:Used as integrated tools,technology may improve access and outcomes of care.A new intervention that integrates multiple technologies called mI SMART has been developed,implemented,and evaluated by Nurse *** aim of this paper is to present the initial effectiveness of a webbased,structure of sensors and mobile devices designed to overcome the known health determinant of access to care for rural,chronically ill patients by using ***:The study was conducted at a community primary-care clinic that provides free healthcare to impoverished *** with at least one chronic condition,a minimum of 3rd grade reading level,and without dementia/psychosis were *** were given a Nexus7 tablet and Bluetooth self-monitoring *** intervention lasted for 12 *** glucose,blood pressure,and weight were collected using the provided Bluetooth devices and means were evaluated with paired-samples ttests before and after the ***:Thirty participants were majority female,white,married,high-school educated or less,earning less than$20,000 per annum,and had multiple chronic ***-intervention glucose,systolic blood pressure,diastolic blood pressure,weight and Body Mass Index were all reduced after the 12-week ***:The mI SMART intervention is efficacious for use in improvised adults living in rural areas with multiple chronic *** previously reported,the intervention was also shown to be feasible and acceptable to *** next step is a larger randomized controlled trial.

关键词： Health disparities mHealth Multiple chronic conditions Nursing informatics Rural

Annealing Response of Cold-Rolled Vanadium Microalloyed Sheet Steels

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Journal of Iron and Steel Research International 2011年第S1期18卷 404-411页

作者： John G Speer David K Matlock robert J Glodowski A dvanced Steel Processing and Products Research Center Colorado School of MinesGoldenColorado USA East Metals (North America) LLCPittsburghPAUSA

Vanadium microalloying is widely employed in hot-rolled HSLA products;because of its relatively high solubility in austenite,vanadium plays a special role in thin-slab cast hot-rolled products where reheating is limited prior to *** cold-rolled and annealed sheet steels,vanadium technology has been employed in bake-hardenable drawing-quality steels,and in HSLA *** studies have investigated the continuous and batch annealing response of vanadium-containing cold-rolled HSLA steels,with an emphasis on aluminum and nitrogen variations (because of the special importance of nitrogen in vanadium microallyed steels,and interesting interactions between vanadium,aluminum and nitrogen).The present contribution reviews some key aspects of vanadium-microalloyed coldrolled sheet steels,and highlights the results of selected studies showing the influence of steel composition and processing.

关键词： Microalloying vanadium,bake-hardening cold rolled sheet steel

The Price of Engineering Ethics, a Personal Story

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Philosophy Study 2024年第1期14卷 22-29页

作者： robert A.Leishear Leishear Engineering LLCAikenUSA

There are costs for doing the right thing,but regret is not one of those costs.I learned this lesson the hard way throughout a 42-year engineering *** a young engineer,raising a family,I was more adaptable to management mandates,i.e.,I was more willing to be unethical to keep my job to make money and have health insurance for my *** I grew in age,experience,and stamina,I was less adaptable,i.e.,I was more *** article tells this story through events at various times in my engineering *** define how we do the right thing.

关键词： Engineering Ethics Fukushima explosions Three Mile Island explosions Piper Alpha explosions San Bruno explosion Hamaoka explosion I-40 bridge crack nuclear waste