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Finite-size correction for slab supercell calculations of materials with spontaneous polarization

npj Computational Materials 2021年第1期7卷 520-528页

作者： Su-Hyun yoo Mira Todorova Darshana Wickramaratne Leigh Weston Chris GVan de Walle jörg Neugebauer Department of Computational Materials Design Max-Planck-Institut für Eisenforschung GmbHDüsseldorfGermany Materials Department University of California Santa BarbaraSanta BarbaraCAUSA Center for Computational Materials Science US Naval Research LaboratoryWashingtonDCUSA

The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary *** materials exhibiting spontaneous polarization,we show that the conventional scheme of passivation with pseudo hydrogen is unable to realize a charge-neutral *** presence of a net surface charge induces via Gauss’s law a macroscopic electric field through the slab and results in poor size convergence with respect to the thickness of the *** propose a modified passivation method that accounts for the effect of spontaneous polarization,describes the correct bulk limits and boosts convergence with respect to slab *** robustness,reliability,and superior convergence of energetics and electronic structure achieved by the proposed method are demonstrated using the example of polar ZnO surfaces.

关键词： surface convergence size

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Bioreactor design and validation for manufacturing strategies in tissue engineering

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Bio-Design and Manufacturing 2022年第1期5卷 43-63页

作者： Diana Lim Eric S.Renteria Drake S.Sime Young Min ju ji Hyun Kim Tracy Criswell Thomas D.Shupe Anthony Atala Frank C.Marini Metin N.Gurcan Shay Soker joshua Hunsberger james j.yoo Wake Forest Institute for Regenerative Medicine Wake Forest School of MedicineWinston-SalemNC 27157USA Center for Biomedical Informatics Wake Forest School of MedicineWinston-SalemNC 27157USA RegenMed Development Organization(ReMDO) Winston SalemNC 27106USA

The fields of regenerative medicine and tissue engineering offer new therapeutic options to restore,maintain or improve tissue function following disease or *** maximize the biological function of a tissue-engineered clinical product,specific conditions must be maintained within a bioreactor to allow the maturation of the product in preparation for ***,the bioreactor should be designed to mimic the mechanical,electrochemical and biochemical environment that the product will be exposed to in ***-time monitoring of the functional capacity of tissue-engineered products during manufacturing is a critical component of the quality management *** present review provides a brief overview of bioreactor engineering *** addition,strategies for bioreactor automation,in-line product monitoring and quality assurance are discussed.

关键词： Bioreactor Monitoring sensors and automation Manufacturing Tissue engineering Regenerative medicine

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Experimental Status of the HANBIT Facility

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Plasma Science and Technology 2004年第4期6卷 2367-2370页

作者： S.j.yoo M.Kwon j.G.Bak K.Choh I.S.Choi j.H.Choi j.W.Choi A.C.England j.Hong H.S.jeon H.G.jhang j.S.ju M.jung j.Y.Kim S.S.Kim W.H.Ko K.Y.Kwak M.C.Kyum B.j.Lee D.K.Lee j.H.Lee H.G.Lee S.G.Lee T.Lho H.K.Na B.H.Park M.K.Park D.C.Seo S.H.Seo j.H.Yeom j.S.yoon K.I.You Korea Basic Science Institute Daejeon305-333Korea Hanbit User Group

HANBIT is a magnetic mirror confinement device. Recent physics experimentshave been mainly focused on identifying discharge characteristics and on getting stable plasmaproduction and operation modes, by using a 500 kW slot antenna system at a fixed RF frequency of 3.5MHz and varying discharge conditions such as fueling rate, RF power, and B-field intensity incentral cell. Two distinct operation modes are found to be very sensitive to the RF power as well asthe ratio of the RF frequency to the ion cyclotron frequency. A MHD interchange mode of m = - 1 isclearly observed and the stabilizing mechanism can be explained by the sideband coupling theory.

关键词： mirror discharge stabilization

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