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Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

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npj Computational Materials 2021年第1期7卷 1042-1052页

作者： Xu Zhang Hoang Nguyen Jeffrey T.Paci Subramanian K.R.S.Sankaranarayanan Jose L.Mendoza-Cortes horacio d.espinosa Theoretical and Applied Mechanics Program Northwestern UniversityEvanstonILUSA department of Chemistry University of VictoriaVictoriaBCCanada Center for Nanoscale Materials Argonne National LaboratoryLemontILUSA department of Chemical Engineering&Materials Science Michigan State UniversityEast LansingMIUSA department of Mechanical Engineering Northwestern UniversityEvanstonILUSA

This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation *** incorporates a multi-objective genetic algorithm,training and screening property sets,and correlation and principal component *** framework enables iterative definition of properties in the training and screening sets,guided by correlation relationships between properties,aiming to achieve optimal parametrizations for properties of ***,the performance of increasingly complex potentials,Buckingham,Stillinger-Weber,Tersoff,and modified reactive empirical bond-order potentials are *** MoSe_(2)as a case study,we demonstrate good reproducibility of training/screening properties and superior *** MoSe_(2),the best performance is achieved using the Tersoff potential,which is ascribed to its apparent higher flexibility embedded in its functional *** results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

关键词： materials apparent enable

基于磁诱导微柱阵列可无线充电的超灵敏柔性传感器

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Science China Materials 2021年第8期64卷 1977-1988页

作者：高立波韩英 James Utama Surjadi 曹可周文钊徐洪成胡新康王明智樊康旗王月皎王卫东 horacio despinosa School of Mechano-Electronic Engineering Xidian UniversityXi’an 710071China CityU-Xidian Joint Laboratory of Micro/Nano-Manufacturing Shenzhen 518057China Nano-Manufacturing Laboratory(NML) Shenzhen Research Institute of City University of Hong KongShenzhen 518057China department of Mechanical Engineering City University of Hong KongKowloon 999077Hong Kong SARChina department of Mechanical Engineering Northwestern UniversityEvanstonIllinois 60208USA Theoretical and Applied Mechanics Program Northwestern UniversityEvanstonIllinois 60208USA

为实现在宽感知范围内对微小压力变化的精确测量,提高柔性压力传感器的灵敏度和工作范围显得尤为迫切.然而,由于柔性传感器所使用的软基质材料的固有局限,实现超过100 kPa工作范围同时维持1000 kPa^(-1)以上的灵敏度仍然是一项挑战.本... 详细信息

为实现在宽感知范围内对微小压力变化的精确测量,提高柔性压力传感器的灵敏度和工作范围显得尤为迫切.然而,由于柔性传感器所使用的软基质材料的固有局限,实现超过100 kPa工作范围同时维持1000 kPa^(-1)以上的灵敏度仍然是一项挑战.本文报道了一种磁诱导的多孔弹性体(PdMS),分别以微柱阵列(MPA)作为传感材料和具有编织结构的导电镍作为电极.由于MPA的独特结构和电极的织构形态,所开发的传感器具有10,268 kPa^(-1)(0.6–170 kPa范围内)的超高灵敏度,高达500 kPa的工作范围,并具有长期耐用性.并实现了最小0.25 Pa的检测压力和3 ms的响应时间.此外,将柔性传感器、柔性超级电容器和感应线圈进行一体化集成,实现了对传感器的无线能量传输,并在低压至高压范围内对传感实际应用能力进行了测试.本项研究工作将具有微结构的高性能传感器与无线充电系统结合在一起,为开发下一代柔性电子产品提供了一种新颖的方法.

关键词：柔性传感器超高灵敏度无线充电一体化集成传感材料柔性电子感应线圈磁诱导

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Metal-modulated epitaxy of Mg-doped Al_(0.80)In_(0.20)N-based layer for application as the electron blocking layer in deep ultraviolet light-emitting diodes

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Journal of Semiconductors 2024年第5期45卷 80-89页

作者： horacio Irán Solís-Cisneros Carlos Alberto Hernández-Gutiérrez Enrique Campos-González Máximo López-López Optomechatronics Group Tecnológico Nacional de México Campus Tuxtla Gutiérrezcarretera Panamericana 1080C.P.29050Tuxtla GutiérrezChiapasMéxico departamento de Física Instituto Nacional de Investigaciones NuclearesCarretera México-Toluca s/nC.P.52750La Marquesa OcoyoacacMéxico departamento de Física Centro de Investigación y estudios Avanzados del Instituto Politécnico NacionalAv.Instituto Politécnico Nacional 2508San Pedro ZacatencoGustavo A.Madero07360 Ciudad de MéxicoCDMXMéxico

This work reports the growth and characterization of p-AlInN layers doped with Mg by plasma-assisted molecular beam epitaxy(PAMBE).AlInN was grown with an Al molar fraction of 0.80 by metal-modulated epitaxy(MME)with a thickness of 180 nm on Si(111)substrates using AlN as buffer *** substrate temperatures were used to enhance the incorporation of indium atoms into the alloy without clustering,as confirmed by X-ray diffraction(XRd).Cathodoluminescence measurements revealed ultraviolet(UV)range ***,Hall effect measurements indicated a maximum hole mobility of 146 cm^(2)/(V∙s),corresponding to a free hole concentration of 1.23×10^(19)cm^(−3).The samples were analyzed by X-ray photoelectron spectroscopy(XPS)estimating the alloy composition and extracting the Fermi level by valence band ***-doped AlInN layers were studied for use as the electron-blocking layer(EBL)in LEd *** varied the Al composition in the EBL from 0.84 to 0.96 molar fraction to assess its theoretical effects on electroluminescence,carrier concentration,and electric field,using SILVACO *** results from this study highlight the importance and capability of producing high-quality Mg-doped p-AlInN layers through *** simulations suggest that an Al content of 0.86 is optimal for achieving desired outcomes in electroluminescence,carrier concentration,and electric field.

关键词： metal-modulated epitaxy AlInN dUV-LEd EBL simulation

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In Situ Tests of Multiwalled Carbon Nanotubes with Strength Close to Theoretical Predictions

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Chinese Physics Letters 2009年第1期26卷 194-197页

作者：彭倍 horacio d. espinosa Center for Micro and Nano Electromechanical Systems University of Electronic Science and Technology of China Chengdu 610054 Micro and Nano Mechanics Laboratory Northwestern University Illinois 60208 USA

Using MEMS technology and transmission electron microscopy we show experimentally multiwalled carbon nanotubes with a mean fracture strength of larger than 100 GPa, which exceeds the earlier observations by a factor of approximately 3. These results are in excellent agreement with quantum-mechanical estimations. This performance is made possible by omitting chemical treatments from the sample preparation process, thus avoiding the formation of defects. High-resolution imaging is used to directly determine the number of fractured shells and the ehirality of the outer shell. Electron irradiation at 200keV for 10, 100 and 1800s lead to improvements of the maximum sustainable loads by factors of 2.4, 7.9 and 11.6 compared with non-irradiated samples of similar diameter. This effect is attributed to crosslinking between the shells. This procedure is a cost effective way of customizing the properties of multiwall nanotubes for many applications of interest ranging from nanocomposites to nanodevices.

关键词： field emission molybdenum dioxide enhancement factor

Piezoelectric constant temperature dependence in strained [111]-oriented zinc-blende MQW-SOAs

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Chinese Optics Letters 2023年第9期21卷 107-112页

作者： horacio Soto-Ortiz Gerson Torres-Miranda Applied Physics division Center for Scientific Research and Higher Education of Ensenada

Here,we present a study of the effective piezoelectric constant(e_(14_(e)))temperature dependence in strained[111]-oriented zinc-blende quantum wells(QWs)embedded within a semiconductor optical amplifier(SOA).We determined e_(14_(e)) using a method that was insensitive to the segregation phenomenon and to the temperature dependence of the bandgap energy,which required neither fitting parameters nor temperature-dependent expressions for energy and out-of-plane effective masses of electrons and heavy *** e_(14_(e))=−0.0534±0.0040 C·m^(−2) at 23°C was obtained for an SOA with 1.2 nm[111]-oriented strained In0.687Ga0.313As/In0.807Ga0.193As0.304P0.696 *** previously published research,where e_(14_(e)) magnitude increased as temperature rised,we extracted an e_(14_(e)) magnitude that decreased as temperature increased.

关键词： piezoelectric constant pyroelectric effect quantum-confined Stark effect excitons semiconductor optical amplifiers zinc-blende quantum wells

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Clinical relevance of stem cells in lung cancer

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World Journal of Stem Cells 2023年第6期15卷 576-587页

作者： horacio Eduardo Romeo María Laura Barreiro Arcos School of Engineering and Agrarian Sciences Pontifical Catholic University of ArgentinaInstitute of Biomedical Research(BIOMED-UCA-CONICET)CABA C1107AAZBuenos AiresArgentina

Lung cancer is the major cause of cancer-related deaths worldwide,it has one of the lowest 5-year survival rate,mainly because it is diagnosed in the late stage of the *** cancer is classified into two groups,small cell lung cancer(SCLC)and non-SCLC(NSCLC).In turn,NSCLC is categorized into three distinct cell subtypes:Adenocarcinoma,squamous cell carcinoma,and large cell *** is the most common lung cancer,accounting for 85%of all lung *** for lung cancer is linked to the cell type and stage of the disease,involving chemotherapy,radiation therapy,and *** improvements in therapeutic treatments,lung cancer patients show high rates of recurrence,metastasis,and resistance to *** stem cells(SCs)are undifferentiated cells capable of self-renewal and proliferation,are resistant to chemotherapy and radiotherapy and,due to their properties,could be involved in the development and progression of lung *** presence of SCs in the lung tissue could be the reason why lung cancer is difficult to *** identification of lung cancer stem cells biomarkers is of interest for precision medicine using new therapeutic agents directed against these cell *** this review,we present the current knowledge on lung SCs and discuss their functional role in the initiation and progression of lung cancer,as well as their role in tumor resistance to chemotherapy.

关键词： Lung cancer Cancer stem cells Biomarkers Chemoresistance

Numerical simulation of sedimentation processes in reservoirs as a function of outlet location

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International Journal of Sediment Research 2009年第3期24卷 339-351页

作者： horacio TONIOLO Civil and Environmental Engineering department University of Alaska Fairbanks

This paper builds on a recently published one-dimensional moving-boundary model of the coevolution of topset, foreset and bottomset in a reservoir that captures the dynamics of the internal muddy pond typical to reservoirs. This model was modified to account for different outlet locations at the reservoir’s downstream end. This model considers a river carrying two sustained phases of sediments: coarse (sand) and fine (mud). The coarse phase deposits in the topset and delta foreset, while the fine phase forms a dilute suspension of wash load in the river. As the river enters the reservoir, the muddy water plunges on the foreset to form a Froude-supercritical (purely depositional) turbidity current. This turbidity current emplaces the bottomset. The modified numerical model was tested against five laboratory experiments previously reported by the author. The model successfully locates the muddy-water/clear-water interface. In addition, modeled and measured bed deposits are in good agreement. Results clearly indicate that the location of the internal hydraulic jump plays a key role in the final bed deposit.

关键词： Numerical model delta Ponded turbidity currents Outlet location Reservoirs

The Gaps between Primes

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Advances in Pure Mathematics 2022年第12期12卷 757-771页

作者： Pal doroszlai horacio Keller Independent Researcher Kékkút Hungary

The union of the straight and—of the over a point of reflection—reflected union of the series of the arithmetic progression of primes results the double density of occupation of integer positions by multiples of the primes. The remaining free positions represent diads of equidistant primes to the point of reflection: in case the point of reflection is an even number, they satisfy Goldbach’s conjecture. Further, it allows to prove, that the number of twin primes is unlimited. The number of all greater gaps as two between primes has well defined lower limit functions as well: it is evaluated with the local density of diads, multiplied with the total of the density of no-primes of all positions over the distance between the components of the diads (the size of the gaps). The infinity of these lower limit functions proves the infinity of the number of gaps of any size between primes. The connection of the infinite number of diads to the infinity of the number of gaps of any size is the aim of the paper.

关键词： Twin Primes Prime Gaps Goldbach’s Conjecture

The Symmetric Series of Multiples of Primes

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Advances in Pure Mathematics 2022年第3期12卷 160-177页

作者： Pal doroszlai horacio Keller Independent Researcher Kékkut Hungary

The union of the straight and over the point of reflection—reflected series of the arithmetic progression of primes results in the double density of occupation of integer positions. It is shown that the number of free positions left by the double density of occupation has a lower limit function, which is growing to infinity. The free positions represent equidistant primes to the point of reflection: in case the point of reflection is an even number, they satisfy Goldbach’s conjecture. The double density allows proving as well that at any distance from the origin large enough—the distance between primes is smaller, than the square root of the distance to the origin. Therefore, the series of primes represent a continuum and may be integrated. Furthermore, it allows proving that the largest gap between primes is growing to infinity with the distance and that the number of any two primes, with a given even number as the distance between them, is unlimited. Thus, the number of twin primes is unlimited as well.

关键词： Twin Primes Prime Gaps Goldbach’s Conjecture