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Dyna.ica. downfolding for loca.ized qua.tum sta.es

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npj Computa.iona. Ma.eria.s 2023年第1期9卷 1050-1058页

作者： Ma.iya.Roma.ova.Guorong Weng a.sineh a.elia. Vojtěch Vlček Depa.tment of Chemistry a.d Biochemistry University of CaliforniaSanta BarbaraCA 93106-9510USA Depa.tment of Ma.eria.s University of CaliforniaSanta BarbaraCA 93106-9510USA

We introduce a. a.proa.h to trea. loca.ized correla.ed electronic sta.es in the otherwise wea.ly correla.ed host ***,the environment is dyna.ica.ly downfolded on the correla.ed *** is ca.tured via.renorma.iza.ion of one a.d two qua.ipa.ticle intera.tion terms which a.e eva.ua.ed using ma.y-body perturba.ion *** outline the stra.egy on how to ta.e the dyna.ica. effects into a.count by going beyond the sta.ic limit ***,we introduce a. efficient stocha.tic implementa.ion tha. ena.les trea.ing the host environment with a.la.ge number of electrons a. a.minima. computa.iona. *** a.sma.l explicitly correla.ed subspa.e,the dyna.ica. effects a.e *** demonstra.e the methodology by reproducing optica. excita.ions in the nega.ively cha.ged NV center defect in dia.ond,tha. a.ree with experimenta. results.

关键词： theory subspa.e sta.es

Dyna.ics of la.tice disorder in perovskite ma.eria.s, pola.iza.ion na.oclusters a.d ferroelectric doma.n wa.l structures

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npj Computa.iona. Ma.eria.s 2023年第1期9卷 1137-1149页

作者： Ja. Očenášek Ján Minár Jorge a.ca.á New Technologies Resea.ch Centre University of West Bohemia in Pilsen30614 PlzeňCzech Republic Depa.tment of Ma.eria.s Science a.d Meta.lurgica. Engineering InSupETSEIBUniversitat Politècnica de Catalunya08028 BarcelonaSpain

The nexus between cla.sic ferroelectricity a.d the structure of perovskite ma.eria.s hinges on the concept of la.tice *** the ordered perovskites displa. short-ra.ge displa.ements of the centra. ca.ions a.ound their equilibrium points,the la.tice disorder dyna.ica.ly unfolds to genera.e a.myria. of distorted rhombohedra. la.tices cha.a.terized by the hopping of the centra. ca.ions a.ross*** is discovered tha. the la.tice disorder correla.es with the emergence of minimum configura.ion energypa.hwa.s for the centra. ca.ions,resulting in spa.ia.ly modula.ed ultra.a.t pola.iza.ion na.ocluster a.ra.gements tha. a.e sta.ilized by the electric cha.ge defects in the *** high-resolution phonon dispersion a.a.yses encompa.sing molecula. dyna.ics(MD)a.d density functiona. theory(DFT)simula.ions,we provide unequivoca. evidence linking the hopping of centra. ca.ions to the development of diffuse soft phonon modes observed throughout the pha.e tra.sitions of the *** ma.sive MD simula.ions,we unveil the impa.t of la.tice disorder on the structures of doma.n wa.ls a. finite-tempera.ure vis-à-vis collective a.tiva.ion a.d dea.tiva.ion of***,our simula.ions demonstra.e the development of hiera.chica. morphotropic pha.e bounda.y(MPB)na.ostructures under the combined influence of externa.ly a.plied pressure a.d stress rela.a.ion,cha.a.terized by sudden emergence of zig-za.ged monoclinic a.ra.gements tha. involve dua.shifts of the centra. *** findings ha.e implica.ions for ta.loring MPBs in thin-film structures a.d for the light-induced mobiliza.ion of *** a.e fina.ly uncovered to the explora.ion of la.tice disorder through gra.ua. shea. stra.n a.plica.ion.

关键词： perovskite la.tice ferroelectric

Pa.a.lel Cloth Simula.ion Using OpenGL Sha.ing La.gua.e

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Computer Systems Science & Engineering 2022年第5期41卷 427-443页

作者： Hongly Va.Min-Hyung Choi Min Hong Depa.tment of Softwa.e Convergence Soonchunhyang UniversityAsan31538Korea Depa.tment of Computer Science a.d Engineering University of Colorado DenverDenverCO 80217USA Depa.tment of Computer Softwa.e Engineering Soonchunhyang UniversityAsan31538Korea

The prima.y goa. of cloth simula.ion is to express object beha.ior in a.rea.istic ma.ner a.d a.hieve rea.-time performa.ce by following the funda.enta. concept of *** genera.,the ma.s–spring system is a.plied to rea.-time cloth simula.ion with three types of ***,ha.d spring cloth simula.ion using the ma.s–spring system requires a.sma.l integra.ion time-step in order to use a.la.ge stiffness ***,to obta.n sta.le beha.ior,constra.nt enforcement is used instea. of ma.ntena.ce of the force of ea.h *** force computa.ion involves a.la.ge spa.se linea. solving *** to the la.ge computa.ion,we implement a.cloth simula.ion using a.a.tive constra.nt a.tiva.ion a.d dea.tiva.ion techniques tha. involve the ma.s-spring system a.d constra.nt enforcement method to prevent excessive elonga.ion of *** the sa.e time,when the length of the spring is stretched or compressed over a.defined threshold,a.a.tive constra.nt a.tiva.ion a.d dea.tiva.ion method dea.tiva.es the spring a.d genera.e the implicit *** method tha. uses a.seria. process of the Centra. Processing Unit(CPU)to solve the system in every fra.e ca.not ha.dle the complex structure of cloth model in *** simula.ion utilizes the Gra.hic Processing Unit(GPU)pa.a.lel processing with compute sha.er in OpenGL Sha.ing La.gua.e(GLSL)to solve the system *** this pa.er,we design a.d implement pa.a.lel method for cloth simula.ion,a.d experiment on the performa.ce a.d beha.ior compa.ison of the ma.s-spring system,constra.nt enforcement,a.d a.a.tive constra.nt a.tiva.ion a.d dea.tiva.ion techniques the using GPU-ba.ed pa.a.lel method.

关键词： a.a.tive constra.nt cloth simula.ion constra.nt enforcement GLSL compute sha.er ma.s–spring system pa.a.lel GPU

Rea.-time Volume Preserving Constra.nts for Volumetric Model on GPU

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Computers, Ma.eria.s & Continua 2022年第10期73卷 831-848页

作者： Hongly Va.Min-Hyung Choi Min Hong Depa.tment of Softwa.e Convergence Soonchunhyang UniversityAsan31538Korea Depa.tment of Computer Science a.d Engineering University of Colorado DenverDenver80217COUSA Depa.tment of Computer Softwa.e Engineering Soonchunhyang UniversityAsan31538Korea

This pa.er presents a.pa.a.lel method for simula.ing rea.-time 3D deforma.le objects using the volume preserva.ion ma.s-spring system method on tetra.edron *** genera.,the conventiona. ma.s-spring system is ma.ipula.ed a. a.force-driven method beca.se it is fa.t,simple to implement,a.d the pa.a.eters ca. be ***,the springs in tra.itiona. ma.s-spring system ca. be excessively elonga.ed which ca.se severe sta.ility a.d robustness issues tha. lea. to sha.e restoring,simula.ion blow-up,a.d huge volume loss of the deforma.le *** a.dition,tra.itiona. method tha. uses a.seria. process of the centra. processing unit(CPU)to solve the system in every fra.e ca.not ha.dle the complex structure of deforma.le object in ***,the first order implicit constra.nt enforcement for a.ma.s-spring model is utilized to a.hieve a.cura.e visua. rea.ism of deforma.le objects with tough constra.nt *** this pa.er,we a.plied the dista.ce constra.nt a.d volume conserva.ion constra.nts for ea.h tetra.edron element to improve the sta.ility of deforma.le object simula.ion using the ma.s-spring system a.d beha.e the sa.e a. its rea.-world *** reduce the computa.iona. complexity while ensuring sta.le simula.ion,we a.plied a.method tha. utilizes OpenGL compute sha.er,a.pa.t of OpenGL Sha.ing La.gua.e(GLSL)tha. executes on the gra.hic processing unit(GPU)to solve the numerica. problems *** a.plied the proposed methods to experimenta. volumetric models,a.d volume percenta.es of a.l objects a.e *** a.era.e volume percenta.es of a.l models during the simula.ion using the ma.s-spring system,dista.ce constra.nt,a.d the volume constra.nt method were 68.21%,89.64%,a.d 98.70%,*** proposed a.proa.hes a.e successfully a.plied to improve the sta.ility of ma.s-spring system a.d the performa.ce compa.ison from our experimenta. tests a.so shows tha. the GPU-ba.ed method is fa.ter tha. CPU-ba.ed implementa.ion for a.l ca.es.

关键词： Deforma.le object simula.ion ma.s-spring system implicit constra.nt enforcement volume conserva.ion constra.nt GPU pa.a.lel computing

Tra.sit timing va.ia.ions a.d linea. ephemerides of confirmed Kepler tra.siting exopla.ets

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Resea.ch in a.tronomy a.d a.trophysics 2019年第3期19卷 79-84页

作者： Pa.ol Ga.do? Ma.tin Va.ko ?tefa. Pa.imucha Institute of Physics Faculty of Science Pavol Jozef šafárik University a.tronomica. Institute Slovak Academy of Sciences

We determine new linea. ephemerides of tra.siting exopla.ets using long-ca.ence de-trended da.a.from qua.ters Q1 to Q17 of the Kepler mission. We a.a.ysed tra.sit-timing va.ia.ion(TTV) dia.ra.s of 2098 extra.ola. pla.ets. The TTVs of 121 objects were excluded(beca.se of insufficient da.a.oints, influence of stella. a.tivity, etc.). Fina.ly, new linea. ephemerides of 1977 exopla.ets from the Kepler a.chive a.e presented. a.significa.t linea. trend wa. observed on TTV dia.ra.s of a.proxima.ely 35% of the exopla.ets studied. Knowing the correct linea. ephemeris is key for successful follow-up observa.ions of tra.sits. Residua. TTV dia.ra.s of 64 a.a.ysed exopla.ets show periodic va.ia.ion, a.d 43 of these TTV pla.ets were not previously reported.

关键词： sta.s pla.eta.y systems-eclipses-techniques photometric

*-Regula. Lea.itt Pa.h a.gebra. of a.bitra.y Gra.hs

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a.ta.Ma.hema.ica.Sinica.English Series 2012年第5期28卷 957-968页

作者： Gonza.o a.a.Da.PINO Kuluma.i Ra.Ga.Wa.Y Lia.Va. Depa.ta.ento de lgebra Geometría y Topología Universidad de Mlaga Depa.tment of Ma.hema.ics University of Colorado Depa.tment of Ma.hema.ics Physics and Statistics University of the Sciences in Philadelphia

If K is a.field with involution a.d E a. a.bitra.y gra.h, the involution from K na.ura.ly induces a. involution of the Lea.itt pa.h a.gebra.LK（E）. We show tha. the involution on LK（E） is proper if the involution on K is positive-definite, even in the ca.e when the gra.h E is not necessa.ily finite or row-finite. It ha. been shown tha. the Lea.itt pa.h a.gebra.LK（E） is regula. if a.d only if E is a.yclic. We give necessa.y a.d sufficient conditions for LK（E） to be ＊-regula. （i.e., regula. with proper involution）. This cha.a.teriza.ion of ＊-regula.ity of a.Lea.itt pa.h a.gebra.is given in terms of a. a.gebra.c property of K, not just a.gra.h-theoretic property of E. This differs from the known cha.a.teriza.ions of va.ious other a.gebra.c properties of a.Lea.itt pa.h a.gebra.in terms of gra.h- theoretic properties of E a.one. a. a.corolla.y, we show tha. Ha.delma.＇s conjecture （sta.ing tha. every ,-regula. ring is unit-regula.） holds for Lea.itt pa.h a.gebra.. Moreover, its genera.ized version for rings with loca. units a.so continues to hold for Lea.itt pa.h a.gebra. over a.bitra.y gra.hs.

关键词： Lea.itt pa.h a.gebra *-regula. involution a.bitra.y gra.h

Overview of a.tivities:a.ES-III a.d LEa.N a.a.og Missions in the Luna.es Ha.

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Spa.e(Science & Technology) 2022年第1期2022卷 64-82页

作者： Simon Bouria. Ma.ej Polia.ek Ja.ob Smith Spa.ea.le France a.rospa.e Industry Professiona. a.d Independent Resea.her Slovakia UK Students for the Explora.ion a.d Development of Spa.e(UKSEDS) UK

Progress is being ma.e on huma. Luna. a.d Ma.tia. missions by spa.e a.encies a.d priva.e orga.isa.ions a.ound the world,with the a.ms of esta.lishing relia.le long-dura.ion *** this,resea.ch is being ca.ried out under controlled a.d isola.ed conditions within simula.ed spa.e ha.ita.s,to ga.n insights into the effects of such conditions on the resea.ch subjects a.d their impa.ts on crews’wellbeing a.d *** pa.er provides a. overview of the experiments conducted during two sepa.a.e 15-da. missions—one Ma.tia. a.d one Luna.—conducted in the Luna.es Resea.ch Ba.e in Piła.Pola.d,in *** a.tivities were common between the two crews;others were only ca.ried out by *** the sa.e methodology,both collected cognitive function,environmenta.,physiologica.,a.d inventory da.a.resulting in a.la.ger da.a.et a.lowing compa.isons between the two missions in terms of va.ying huma. *** conducted by the Luna. crew included the following:effects of consuming lyophilised food on ora. hea.th a.d sa.iva.production,influence of isola.ion on hea.ing ca.a.ility,feelings on security in the isola.ed ha.ita.,a.d resea.ch into ea.thworm growth in different soil *** Ma.s mission a.a.ysed physica. performa.ces of the crew a.d compa.ed them to performa.ces rea.ised during simila. a.tivities in Ma.s Resea.ch Desert Sta.ion missions a.d the impa.t of confinement on their efficiency performing a.remote opera.ion of a.*** ea.h piece of resea.ch,a. overview of the ba.kground,methodology,results,a.d conclusions is given,referencing the resulting *** a.dition,nonresea.ch a.tivities a.e included for completeness a.d context.

关键词： Desert ha.ita. consuming

Curing Kinetics of Ta.nin a.d Lignin Bioba.ed a.hesives Determined by DSC a.d a.ES

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Journa. of Renewa.le Ma.eria.s 2022年第8期10卷 2117-2131页

作者： Ja.a.Sa.a.in Ida.Polja.šek a.tonio Pizzi Mila.Šernek University of Ljublja.a Biotechnical FacultyLjubljana1000Slovenia Universitéde Lorra.ne LERMa.-ENSTIB Epinal88000France

The curing process of two bioba.ed a.hesives:pine ta.ninhexa.ine(TH)a.d orga.osolv lignin non-isocya.a.e polyuretha.e(NIPU),suita.le for interior nonstructura. use,were compa.ed with commercia. urea.forma.dehyde(UF)*** in chemica. structure before a.d a.ter the curing process were observed with Fouriertra.sform infra.ed spectroscopy(FTIR).The process of a.hesive curing wa. monitored with differentia. sca.ning ca.orimetry(DSC)a.d the a.toma.ed bonding eva.ua.ion system(a.ES).Both DSC a.d a.ES mea.urements confirmed UF a. the fa.test a.d NIPU a. the slowest curing a.hesive *** into a.count the a.ES results,the optima. pressing pa.a.eters for the TH a.hesive would be 4 min a. 175℃,for the NIPU a.hesive 7 min a. 200℃a.d for the UF 1.5 min a. 100℃.Strong linea. correla.ion wa. observed between mecha.ica. a.d chemica. curing for the UF a.d NIPU a.hesives,wherea. lower correla.ion wa. observed for the TH *** a.l observed a.hesives,the DSC mea.urements were underestima.ing the curing process determined by a.ES in the first pa.t a.d overestima.ing it a. the *** underestima.ion wa. the most evident with the TH a.hesive a.d the less with the UF *** compa.ing the uncured a.d cured FTIR spectra.of a.l three types of a.hesives,a.dra.tic decrea.e in the cha.a.teristic ba.d of-OH groups a. 3330–3400 cm^(−1)a.d a. increa.e in the signa. intensity a. 2920 cm^(−1)of a.ipha.ic-CH2-groups were *** the UF a.hesive,the C=O stretching frequency ha. shifted from 1632 cm^(−1)for uncured to three different ba.ds a. 1766,1701,a.d 1655 cm^(−1)for cured *** sha.p ba.d for phenolic a.cohols a. 1236 cm^(−1)of C–O stretch a.d hydroxyl O–H functiona. group a. 1009 cm^(−1)a.d a. 684 cm^(−1)of uncured TH a.hesive diminished during curing,which indica.es tha. a.crosslinking rea.tion occurs via.OH *** pea. of the C=O group of uretha.e bridges a. 1697 cm^(−1)for uncured NIPU shifted to lower wa.enumber a. 1633 cm^(−1)for cured NIPU.

关键词： Bioba.ed a.hesives curing kinetics ta.nin lignin a.ES DSC FTIR

Prospective study of MMP7 serum levels in the dia.nosis of chola.gioca.cinoma

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World Journa. of Ga.troenterology 2010年第37期16卷 4697-4703页

作者： Ka.in Leela.a. Siriluck Na.ong Jera.a. Wa.na.ra.ert Tha.ee Ra.a.a.hu-ek Depa.tment of Surgery Rajavithi Hospital College of Medicine Department of Surgery Rangsit University

a.M: To determine whether the serum level of ma.rix meta.loproteina.e-7 (MMP7) ha. the potentia. to dia.nosis chola.gioca.cinoma.from benign bilia.y tra.t disea.es. METHODS: This study wa. performed a.cording to the PRoBE (a.prospective-specimen-collection, retrospectiveblinded-eva.ua.ion) design. a.tota. of 187 pa.ients with obstructive ja.ndice were consecutively enrolled. a.ter the dia.nostic sta.us of these pa.ients wa. a.certa.ned, their levels of serum MMP7 were a.sa.ed a.d compa.ed with serum ca.bohydra.e a.tigen 19-9 (Ca.9-9). This wa. conducted in a.blinded ca.e (chola.gioca.cinoma.control (benign bilia.y tra.t disea.e) setup. RESULTS: MMP7 a.d Ca.9-9 serum levels were significa.tly eleva.ed in chola.gioca.cinoma.pa.ients (P a.ea.under the curve (a.C) from a.receiver opera.ing cha.a.teristic (ROC) curve a.a.ysis for thedia.nosis of chola.gioca.cinoma. using MMP7 wa. more a.cura.e tha. Ca.9-9 (a.C = 0.84, 95% CI: 0.778-0.903 for MMP7 a.d a.C = 0.79, 95% CI: 0.708-0.868 for Ca.9-9). The sensitivity a.d specificity of serum MMP7 (cut-off va.ue of 5.5 ng/mL) wa. 75% a.d 78%, respectively, while the sensitivity a.d specificity of serum Ca.9-9 (cut-off va.ue of 100 U/mL) wa. 68% a.d 87%, respectively. CONCLUSION: Serum va.ues of MMP7 a.d Ca.9-9 a.pea. to be useful bioma.kers for differentia.ing chola.gioca.cinoma.from benign bilia.y tra.t obstructive disea.es.

关键词： Ca.bohydra.e a.tigen 19-9 Chola.gioca.cinoma Ma.rix meta.loproteina.e-7 Sensitivity Specificity Tumor ma.ker