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1.
Materials (Basel) ; 16(15)2023 Aug 03.
Artículo en Inglés | MEDLINE | ID: mdl-37570159

RESUMEN

MAX phases have exhibited diverse physical properties, inspiring their promising applications in several important research fields. The introduction of a chalcogen atom into a phase of MAX has further facilitated the modulation of their physical properties and the extension of MAX family diversity. The physical characteristics of the novel chalcogen-containing MAX 211 phase Zr2SeB and Zr2SeN have been systematically investigated. The present investigation is conducted from a multi-faceted perspective that encompasses the stability, electronic structure, and mechanical properties of the system, via the employment of the first-principles density functional theory methodology. By replacing C with B/N in the chalcogen-containing MAX phase, it has been shown that their corresponding mechanical properties are appropriately tuned, which may offer a way to design novel MAX phase materials with enriched properties. In order to assess the dynamical and mechanical stability of the systems under investigation, a thorough evaluation has been carried out based on the analysis of phonon dispersions and elastic constants conditions. The predicted results reveal a strong interaction between zirconium and boron or nitrogen within the structures of Zr2SeB and Zr2SeN. The calculated band structures and electronic density of states for Zr2SeB and Zr2SeN demonstrate their metallic nature and anisotropic conductivity. The theoretically estimated Pugh and Poisson ratios imply that these phases are characterized by brittleness.

2.
J Chem Inf Model ; 63(6): 1756-1765, 2023 03 27.
Artículo en Inglés | MEDLINE | ID: mdl-36897781

RESUMEN

This paper proposes a new interatomic potential energy neural network, AisNet, which can efficiently predict atomic energies and forces covering different molecular and crystalline materials by encoding universal local environment features, such as elements and atomic positions. Inspired by the framework of SchNet, AisNet consists of an encoding module combining autoencoder with embedding, the triplet loss function and an atomic central symmetry function (ACSF), an interaction module with a periodic boundary condition (PBC), and a prediction module. In molecules, the prediction accuracy of AisNet is comparabel with SchNet on the MD17 dataset, mainly attributed to the effective capture of chemical functional groups through the interaction module. In selected metal and ceramic material datasets, the introduction of ACSF improves the overall accuracy of AisNet by an average of 16.8% for energy and 28.6% for force. Furthermore, a close relationship is found between the feature ratio (i.e., ACSF and embedding) and the force prediction errors, exhibiting similar spoon-shaped curves in the datasets of Cu and HfO2. AisNet produces highly accurate predictions in single-commponent alloys with little data, suggesting the encoding process reduces dependence on the number and richness of datasets. Especially for force prediction, AisNet exceeds SchNet by 19.8% for Al and even 81.2% higher than DeepMD on a ternary FeCrAl alloy. Capable of processing multivariate features, our model is likely to be applied to a wider range of material systems by incorporating more atomic descriptions.


Asunto(s)
Aleaciones , Redes Neurales de la Computación
3.
Cell ; 185(25): 4826-4840.e17, 2022 Dec 08.
Artículo en Inglés | MEDLINE | ID: mdl-36402135

RESUMEN

Congenital Zika virus (ZIKV) infection results in neurodevelopmental deficits in up to 14% of infants born to ZIKV-infected mothers. Neutralizing antibodies are a critical component of protective immunity. Here, we demonstrate that plasma IgM contributes to ZIKV immunity in pregnancy, mediating neutralization up to 3 months post-symptoms. From a ZIKV-infected pregnant woman, we isolated a pentameric ZIKV-specific IgM (DH1017.IgM) that exhibited ultrapotent ZIKV neutralization dependent on the IgM isotype. DH1017.IgM targets an envelope dimer epitope within domain II. The epitope arrangement on the virion is compatible with concurrent engagement of all ten antigen-binding sites of DH1017.IgM, a solution not available to IgG. DH1017.IgM protected mice against viremia upon lethal ZIKV challenge more efficiently than when expressed as an IgG. Our findings identify a role for antibodies of the IgM isotype in protection against ZIKV and posit DH1017.IgM as a safe and effective candidate immunotherapeutic, particularly during pregnancy.


Asunto(s)
Inmunoglobulina M , Embarazo , Infección por el Virus Zika , Virus Zika , Animales , Femenino , Ratones , Embarazo/inmunología , Anticuerpos Neutralizantes , Anticuerpos Antivirales , Epítopos , Pruebas de Neutralización , Infección por el Virus Zika/inmunología , Inmunoglobulina M/inmunología , Inmunoglobulina M/aislamiento & purificación
4.
ACS Omega ; 7(45): 40929-40940, 2022 Nov 15.
Artículo en Inglés | MEDLINE | ID: mdl-36406488

RESUMEN

As a large family of two-dimensional materials, MXenes have attracted intensive attention in recent years. For more functional applications, it is of great significance to determine new MXene members. Here, we theoretically expand the M elements of MXenes to the lanthanide series. Based on density functional theory calculations, the bare lanthanide-based carbides M2C (M = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb) and the corresponding fluorine- and hydroxyl-terminated configurations are investigated. Most of the fluorine- and hydroxyl-terminated MXenes investigated are half-metals. Specifically, in the half-metallic Eu2CF2, the spin-down states show a band gap larger than 2 eV, implying this configuration's potential applications in spin generation and injection. Both Gd2CT2 (T = F and OH) are magnetic semiconductors. The former shows an indirect band gap of 1.38 eV, while the latter presents a direct one of 0.882 eV. These two configurations also show large magnetic moments higher than 13.7 µB per unit cell. All the hydroxyl-terminated MXene members show relatively low work functions, with the lowest value of 1.46 eV determined in Tm2C(OH)2. These predicted electronic properties imply that the lanthanide-based MXenes could have potential applications in spintronics, information storage, near-infrared detectors, field effect transistors, and field emitter cathodes.

5.
ACS Nano ; 16(1): 813-822, 2022 Jan 25.
Artículo en Inglés | MEDLINE | ID: mdl-34962775

RESUMEN

Dendrite growth and low Coulombic efficiency caused by uneven diffusion and electrodeposition of Zn2+ ions have emerged as a barrier to exploit the Zn metal anode. In this work, we demonstrate the stoichiometric halogenated MXenes (Ti3C2Cl2, Ti3C2Br2, and Ti3C2I2) as an artificial layer that can induce the uniform Zn deposition. The efficient redistribution effect results from the coherent heterogeneous interface reconstruction and regulated ion tiling by halogen surficial termination. The synergetic effects of high lattice matching (90%) between the adopted MXenes and Zn, as well as the positive halogen regulation, Zn2+ ions are guided to nucleate uniformly on the most extensive (000l) crystal plane of the MXene matrix and grow in a planar manner. In terms of Zn ion regulation, Cl termination is found to be more effective than O/F, Br, and I due to its moderate adsorption and diffusion coefficiency for Zn2+ ions. The Ti3C2Cl2-Zn anode achieves a life extension of over 12 times (840 h at 2 mA cm-2//1 mAh cm-2) over that of the bare Zn anode and serves more than 9000 cycles in a battery with a Ti3C2I2 cathode at a high rate of 3 A g-1. Given the abundance of lattice parameters and terminations of MXene materials, the developed strategy is expected to be extended to other metal anode systems.

6.
Annu Int Conf IEEE Eng Med Biol Soc ; 2021: 7324-7327, 2021 11.
Artículo en Inglés | MEDLINE | ID: mdl-34892789

RESUMEN

Arteriovenous fistula (AVF) is a widely used vascular access for hemodialysis in clinical. It is a great challenge to monitoring the status of AVF in daily life due to acute AVF stenosis may occur on unnoticeable occasions, such as sleeping. Inspiring tremor is almost always accompanied by a healthy AVF, which can be adopted as an essential physiological sign for AVF monitoring. Hence, a fistula tremor measurement system based on a flexible capacitive pressure sensor is designed in this study. The sensor consists of polydimethylsiloxane(PDMS) dielectric layers, electrode layers, ground layers, and shielding layers. The PDMS layers are fabricated as cross superposition transverse microstructure film to enhance dielectric constant and sensitivity of the sensor. The isolation shielding layers and ground layers guarantee the sensing chain is noise-free. A microcontroller embedded AD7746 measurement circuit is designed for signal acquisition. We test our prototype on the wrists of healthy volunteers and AVF on dialysis patients separately. The pulse signals and AVF tremor signals are clear and distinguishable. The sensor and measurement system have excellent potential in wearable AVF monitoring.


Asunto(s)
Fístula Arteriovenosa , Temblor , Electrodos , Frecuencia Cardíaca , Humanos , Diálisis Renal , Temblor/diagnóstico
7.
PLoS One ; 16(12): e0256885, 2021.
Artículo en Inglés | MEDLINE | ID: mdl-34972105

RESUMEN

Different HIV vaccine regimens elicit distinct plasma antibody responses in both human and nonhuman primate models. Previous studies in human and non-human primate infants showed that adjuvants influenced the quality of plasma antibody responses induced by pediatric HIV envelope vaccine regimens. We recently reported that use of the 3M052-SE adjuvant and longer intervals between vaccinations are associated with higher magnitude of antibody responses in infant rhesus macaques. However, the impact of different adjuvants in HIV vaccine regimens on the developing infant B cell receptor (BCR) repertoire has not been studied. This study evaluated whether pediatric HIV envelope vaccine regimens with different adjuvants induced distinct antigen-specific memory B cell repertoires and whether specific immunoglobulin (Ig) immunogenetic characteristics are associated with higher magnitude of plasma antibody responses in vaccinated infant rhesus macaques. We utilized archived preclinical pediatric HIV vaccine studies PBMCs and tissue samples from 19 infant rhesus macaques immunized either with (i) HIV Env protein with a squalene adjuvant, (ii) MVA-HIV and Env protein co-administered using a 3-week interval, (iii) MVA-HIV prime/ protein boost with an extended 6-week interval between immunizations, or (iv) with HIV Env administered with 3M-052-SE adjuvant. Frequencies of vaccine-elicited HIV Env-specific memory B cells from PBMCs and tissues were similar across vaccination groups (frequency range of 0.06-1.72%). There was no association between vaccine-elicited antigen-specific memory B cell frequencies and plasma antibody titer or avidity. Moreover, the epitope specificity and Ig immunogenetic features of vaccine-elicited monoclonal antibodies did not differ between the different vaccine regimens. These data suggest that pediatric HIV envelope vaccine candidates with different adjuvants that previously induced higher magnitude and quality of plasma antibody responses in infant rhesus macaques were not driven by distinct antigen-specific memory BCR repertoires.


Asunto(s)
Vacunas contra el SIDA/sangre , Vacunas contra el SIDA/inmunología , Adyuvantes Inmunológicos/farmacología , Formación de Anticuerpos/inmunología , Receptores de Antígenos de Linfocitos B/metabolismo , Productos del Gen env del Virus de la Inmunodeficiencia Humana/inmunología , Animales , Formación de Anticuerpos/efectos de los fármacos , Niño , Regiones Determinantes de Complementariedad , Epítopos/inmunología , Humanos , Inmunización , Cadenas Pesadas de Inmunoglobulina/metabolismo , Memoria Inmunológica/efectos de los fármacos , Macaca mulatta , Hipermutación Somática de Inmunoglobulina , Receptores Toll-Like/agonistas , Receptores Toll-Like/metabolismo
8.
ACS Nano ; 15(1): 1077-1085, 2021 Jan 26.
Artículo en Inglés | MEDLINE | ID: mdl-33415973

RESUMEN

The class of two-dimensional metal carbides and nitrides known as MXenes offer a distinct manner of property tailoring for a wide range of applications. The ability to tune the surface chemistry for expanding the property space of MXenes is thus an important topic, although experimental exploration of surface terminals remains a challenge. Here, we synthesized Ti3C2 MXene with unitary, binary, and ternary halogen terminals, e.g., -Cl, -Br, -I, -BrI, and -ClBrI, to investigate the effect of surface chemistry on the properties of MXenes. The electrochemical activity of Br and I elements results in the extraordinary electrochemical performance of the MXenes as cathodes for aqueous zinc ion batteries. The -Br- and -I-containing MXenes, e.g., Ti3C2Br2 and Ti3C2I2, exhibit distinct discharge platforms with considerable capacities of 97.6 and 135 mAh·g-1. Ti3C2(BrI) and Ti3C2(ClBrI) exhibit dual discharge platforms with capacities of 117.2 and 106.7 mAh·g-1. In contrast, the previously discovered MXenes Ti3C2Cl2 and Ti3C2(OF) exhibit no discharge platforms and only ∼50% of capacities and energy densities of Ti3C2Br2. These results emphasize the effectiveness of the Lewis-acidic-melt etching route for tuning the surface chemistry of MXenes and also show promise for expanding the MXene family toward various applications.

9.
Sci Total Environ ; 751: 141597, 2021 Jan 10.
Artículo en Inglés | MEDLINE | ID: mdl-32889454

RESUMEN

In recent years, large-scale coal bulk cargo ports have been vigorously promoting the green and intelligent construction, it is an important problem for them to manage water resources scientifically and effectively to realize energy conservation and environmental protection under uncertain circumstances. Taking Huanghua Port of Shenhua Group in China as an example, firstly, through a systematic review of the water resource dispatching infrastructures and production operations, the four-level water resource dispatching framework of Huanghua Port was obtained. Secondly, an uncertain multi-objective programming model is constructed to comprehensively consider the cost of water purchase, the energy consumption of water diversion, and the uncertainty of water usage. Then, an algorithm is designed according to the characteristics of the model. Finally, the applicability and effectiveness of the water resource dispatching framework, optimization model, and solution algorithm are verified by the analysis of 8 typical production water scenarios. This study not only provides Huanghua Port with a water resource dispatching optimization solution but also provides a decision-making reference for the green and intelligent transformation and upgrading of other large-scale coal bulk ports.

10.
Nanoscale ; 12(6): 3795-3802, 2020 Feb 14.
Artículo en Inglés | MEDLINE | ID: mdl-31994570

RESUMEN

As a new family of two-dimensional materials, MXenes have attracted increasing attention in recent years due to their widespread potential applications. In contrast to early transition metals in convention, here we expand the M element of MXene to the rare earth element lutetium. Based on the first-principles density functional calculations, the bare lutetium-based carbide MXene Lu2C is determined to be stabilized in the T-type configuration. Furthermore, both fluorine and hydroxyl terminated configurations are found to be semiconductors, and their band gaps are suitable for use in semiconductors and visible and near-infrared optical devices. The Lu2C(OH)2 configuration shows a direct band gap and possesses an ultralow work function of 1.4 eV. Both Lu2CT2 (T = F, OH) MXenes exhibit high carrier mobilities. Particularly, the electron mobility of the Lu2C(OH)2 MXene is found to be anisotropic at room temperature, with values as high as 95.19 × 103 and 217.1 × 103 cm2 V-1·s-1 in the zigzag and armchair directions, respectively, which makes Lu2C(OH)2 a promising material for nanodevices. Based on these predicted properties, our work widens the range of MXene materials and their applications in semiconducting devices.

11.
JCI Insight ; 5(2)2020 01 30.
Artículo en Inglés | MEDLINE | ID: mdl-31996483

RESUMEN

In the RV144 HIV-1 phase III trial, vaccine efficacy directly correlated with the magnitude of the variable region 2-specific (V2-specific) IgG antibody response, and in the presence of low plasma IgA levels, with the magnitude of plasma antibody-dependent cellular cytotoxicity. Reenrollment of RV144 vaccinees in the RV305 trial offered the opportunity to define the function, maturation, and persistence of vaccine-induced V2-specific and other mAb responses after boosting. We show that the RV144 vaccine regimen induced persistent V2 and other HIV-1 envelope-specific memory B cell clonal lineages that could be identified throughout the approximately 11-year vaccination period. Subsequent boosts increased somatic hypermutation, a critical requirement for antibody affinity maturation. Characterization of 22 vaccine-induced V2-specific mAbs with epitope specificities distinct from previously characterized RV144 V2-specific mAbs CH58 and CH59 found increased in vitro antibody-mediated effector functions. Thus, when inducing non-neutralizing antibodies, one method by which to improve HIV-1 vaccine efficacy may be through late boosting to diversify the V2-specific response to increase the breadth of antibody-mediated anti-HIV-1 effector functions.


Asunto(s)
Vacunas contra el SIDA/inmunología , Anticuerpos Anti-VIH/inmunología , Región Variable de Inmunoglobulina/genética , Región Variable de Inmunoglobulina/inmunología , Vacunas contra el SIDA/química , Anticuerpos Monoclonales/química , Anticuerpos Monoclonales/genética , Anticuerpos Monoclonales/inmunología , Citotoxicidad Celular Dependiente de Anticuerpos , Ensayos Clínicos como Asunto , Epítopos/genética , Epítopos/inmunología , Anticuerpos Anti-VIH/química , Anticuerpos Anti-VIH/genética , Infecciones por VIH/inmunología , Infecciones por VIH/prevención & control , VIH-1/inmunología , Humanos , Inmunización Secundaria , Modelos Moleculares , Mutación , Conformación Proteica , Vacunas Virales , Difracción de Rayos X , Productos del Gen env del Virus de la Inmunodeficiencia Humana/genética , Productos del Gen env del Virus de la Inmunodeficiencia Humana/inmunología
12.
RSC Adv ; 10(72): 44430-44436, 2020 Dec 09.
Artículo en Inglés | MEDLINE | ID: mdl-35517132

RESUMEN

Magnetic two-dimensional materials have gained considerable attention in recent years due to their special topologies and promising applications in electronic and spintronic devices. As a new family of two-dimensional materials, MXene materials may have unusual magnetic properties. In this work, the structural stabilities and electronic properties of 1H and 1T type pristine M2C (M = Sc, Ti, Fe, Co, Ni, Cu, Zn) MXenes with different magnetic configurations were calculated and compared. The critical temperatures of the magnetic MXenes were evaluated through Monte Carlo simulations using the spin-exchange coupling parameters. The results suggest that the ground-state 1T-Ti2C and 1T-Fe2C, 1H-Co2C MXenes are antiferromagnetic or ferromagnetic materials with high Néel or Curie temperatures. Different from the other pristine M2C MXenes with metallic properties, indirect band gaps were found for the 1T-Ti2C and 1T-Ni2C MXenes, which may be useful for their application in information storage or sensors. The findings are expected to promote the development of novel devices based on MXenes and their magnetic properties.

13.
J Phys Condens Matter ; 32(13): 135302, 2020 Mar 27.
Artículo en Inglés | MEDLINE | ID: mdl-31822646

RESUMEN

Two-dimensional transition metal carbides and nitrides (MXenes) have attracted intensive attention since 2011, and surface groups have been determined to show a key role in MXene properties. Recently, an emerging functional group of chlorine was realized in MXenes, such as in Ti3C2Cl2 and Ti2CCl2. In order to understand and apply MXenes terminated by this type functional group, the structural, mechanical and electronic properties of M2X2Cl2 and M3X2Cl2 (M = Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; X = C, N) are investigated in this work from first-principles theory. For M2X2Cl2, the chlorine groups are all stabilized on the top-sites of the bottom M atoms on both sides. In M3X2Cl2, the surface groups of most configurations are functionalized on the top-sites of the middle M atoms. Regarding to the mechanical properties, the elastic constants vary significantly with the types of M and X elements. The highest Young modulus of 208.3 GPa is determined in Ta3C2Cl2. The mechanical, dynamical and thermodynamic stabilities are further tested. Thirteen members.ie. M2CCl2 (M = Sc, Ti, Zr, Nb, Hf), M2NCl2 (M = Sc, Zr), M3C2Cl2 (M = Ti, Zr, Hf) and M3N2Cl2 (M = Sc, Ti, Zr) are determined to be stable. In addition, Ta2CCl2, Hf2NCl2, M3C2Cl2 (M = Sc, Nb, Ta) and Hf3N2Cl2 could be metestable. For these stable and metastable configurations, the electronic structures and work functions are studied. Most configurations are metallic, except for Sc2CCl2, Zr3N2Cl2 and Hf3N2Cl2. These three members are indirect band gap semiconductors, with their band gap values of 1.65, 0.135 and 0.246 eV, respectively. All the structures show high work functions, and the smallest value is approximate to 3.97 eV determined in Ti2CCl2. Our work implies that the chlorine-functionalized MXenes could be utilized in semiconductors and metallic films.

14.
J Virol ; 94(4)2020 01 31.
Artículo en Inglés | MEDLINE | ID: mdl-31776278

RESUMEN

Induction of protective antibodies is a critical goal of HIV-1 vaccine development. One strategy is to induce nonneutralizing antibodies (NNAbs) that kill virus-infected cells, as these antibody specificities have been implicated in slowing HIV-1 disease progression and in protection. HIV-1 Env constant region 1 and 2 (C1C2) monoclonal antibodies (MAbs) frequently mediate potent antibody-dependent cellular cytotoxicity (ADCC), making them an important vaccine target. Here, we explore the effect of delayed and repetitive boosting of RV144 vaccine recipients with AIDSVAX B/E on the C1C2-specific MAb repertoire. It was found that boosting increased clonal lineage-specific ADCC breadth and potency. A ligand crystal structure of a vaccine-induced broad and potent ADCC-mediating C1C2-specific MAb showed that it bound a highly conserved Env gp120 epitope. Thus, boosting to affinity mature these types of IgG C1C2-specific antibody responses may be one method by which to make an improved HIV vaccine with higher efficacy than that seen in the RV144 trial.IMPORTANCE Over one million people become infected with HIV-1 each year, making the development of an efficacious HIV-1 vaccine an important unmet medical need. The RV144 human HIV-1 vaccine regimen is the only HIV-1 clinical trial to date to demonstrate vaccine efficacy. An area of focus has been on identifying ways by which to improve upon RV144 vaccine efficacy. The RV305 HIV-1 vaccine regimen was a follow-up boost of RV144 vaccine recipients that occurred 6 to 8 years after the conclusion of RV144. Our study focused on the effect of delayed boosting in humans on the vaccine-induced Env constant region 1 and 2 (C1C2)-specific antibody repertoire. It was found that boosting with an HIV-1 Env vaccine increased C1C2-specific antibody-dependent cellular cytotoxicity potency and breadth.


Asunto(s)
Vacunas contra el SIDA/inmunología , Proteína gp120 de Envoltorio del VIH/inmunología , Anticuerpos Monoclonales/inmunología , Formación de Anticuerpos/inmunología , Especificidad de Anticuerpos/inmunología , Citotoxicidad Celular Dependiente de Anticuerpos/inmunología , Epítopos/inmunología , Anticuerpos Anti-VIH/inmunología , Anticuerpos Anti-VIH/ultraestructura , Proteína gp120 de Envoltorio del VIH/ultraestructura , Infecciones por VIH/inmunología , VIH-1/inmunología , Humanos , Inmunización Secundaria/métodos , Inmunoglobulina G/inmunología
15.
ACS Appl Mater Interfaces ; 11(47): 44118-44123, 2019 Nov 27.
Artículo en Inglés | MEDLINE | ID: mdl-31682102

RESUMEN

Activity and immobilization of catalysts in liquid-phase reactions seem not to coexist. We report here the excellent activity of an MoOx nanoparticle (NP) catalyst for d-glucose epimerization to d-mannose and the electrical immobilization of NPs in a flow reaction. Prior to that, a green and one-pot method to synthesize the MoOx NPs (3.05 nm) via oxidizing metal Mo by hydrogen peroxide was presented. The NPs overwhelmed the reported catalysts including epimerase for d-glucose epimerization, originating from a strong interaction between the NPs and the reactant that was demonstrated by ex situ and in situ characterizations and theoretical calculations. The electrically charged feature of NPs inspired us to find a convenient way to "immobilize" them inside an activated carbon bed, and thereby, a flow reactor was assembled. The continuous epimerization was run under 24 V for 16 days with an almost unchanged activity, and only 3.2% of total Mo was lost.

16.
ACS Nano ; 13(8): 9198-9205, 2019 08 27.
Artículo en Inglés | MEDLINE | ID: mdl-31330102

RESUMEN

A Ti3(AlxCu1-x)C2 phase with Cu atoms with a degree of ordering in the A plane is synthesized through the A site replacement reaction in CuCl2 molten salt. The weakly bonded single-atom-thick Cu layers in a Ti3(AlxCu1-x)C2 MAX phase provide actives sites for catalysis chemistry. As-synthesized Ti3(AlxCu1-x)C2 presents unusual peroxidase-like catalytic activity similar to that of natural enzymes. A fabricated Ti3(AlxCu1-x)C2/chitosan/glassy carbon electrode biosensor prototype also exhibits a low detection limit in the electrochemical sensing of H2O2. These results have broad implications for property tailoring in a nanolaminated MAX phase by replacing the A site with late transition elements.

17.
J Phys Condens Matter ; 31(38): 385702, 2019 Sep 25.
Artículo en Inglés | MEDLINE | ID: mdl-31189138

RESUMEN

The (Zr1-x T x )3Al3C5 (T = Hf, Nb, and V) series can be potential candidates to extend the domain of MAX phases. In this work, the structures and properties of (Zr1-x T x )3Al3C5 (T = Hf, Nb, and V) are studied using first-principles calculations. The obtained structural parameters are in good accordance with previously reported data in the literature. Based on the phase stability investigations, the potentially stable layered (Zr1-x T x )3Al3C5 (T = Hf, Nb, and V) solid solutions are proposed, which confirms that Zr3Al3C5 and Hf3Al3C5 can be synthesized. The substitution, especially with group VB transitional metals, endows layered (Zr1-x T x )3Al3C5 series with greatly enhanced mechanical and thermal properties. It is indicated that the bulk modulus B of all the three systems increase with increasing substitution concentration x. A significant increase in the ratio of bulk modulus to shear modulus, B/G, is found with increasing V concentration, which corresponds to the improved ductility. Moreover, solid solutions with V substitution, (Zr1-x V x )3Al3C5, yield a larger effect on thermal conductivity with respect to x, indicating flexible modulation of the thermal conductivity of (Zr1-x V x )3Al3C5 by V substitution can be achieved, which may promote them as promising coating materials. The intrinsic mechanism involved in the enhancements of the mechanical and thermal properties were elucidated through thorough electronic band structure analysis. The difference in the electronic structure and bonding between Zr and T in (Zr1-x T x )3Al3C5 compounds are shown to account for the abnormal variations in their properties.

18.
Sensors (Basel) ; 19(5)2019 Mar 04.
Artículo en Inglés | MEDLINE | ID: mdl-30836683

RESUMEN

Herein we design a fiber sensor able to simultaneously measure the temperature and the pressure under harsh conditions, such as strong electromagnetic interference and high pressure. It is built on the basis of the fiber-optic Fabry⁻Perot (F⁻P) interference and the temperature sensitive mechanism of fluorescent materials. Both halogen lamps and light-emitting diodes (LED) are employed as the excitation light source. The reflected light from the sensor contains the low coherent information of interference cavity and the fluorescent lifetime. This information is independent due to the separate optical path and the different demodulation device. It delivers the messages of pressure and temperature, respectively. It is demonstrated that the sensor achieved pressure measurement at the range of 120⁻400 KPa at room temperature with a sensitivity of 1.5 nm/KPa. Moreover, the linearity of pressure against the cavity length variation was over 99.9%. In the meantime, a temperature measurement in the range of 25⁻80 °C, with a sensitivity of 0.0048 ms/°C, was obtained. These experimental results evince that this kind of sensor has a simple configuration, low-cost, and easy fabrication. As such, it can be particularly applied to many fields.

19.
J Am Chem Soc ; 141(11): 4730-4737, 2019 Mar 20.
Artículo en Inglés | MEDLINE | ID: mdl-30821963

RESUMEN

Nanolaminated materials are important because of their exceptional properties and wide range of applications. Here, we demonstrate a general approach to synthesizing a series of Zn-based MAX phases and Cl-terminated MXenes originating from the replacement reaction between the MAX phase and the late transition-metal halides. The approach is a top-down route that enables the late transitional element atom (Zn in the present case) to occupy the A site in the pre-existing MAX phase structure. Using this replacement reaction between the Zn element from molten ZnCl2 and the Al element in MAX phase precursors (Ti3AlC2, Ti2AlC, Ti2AlN, and V2AlC), novel MAX phases Ti3ZnC2, Ti2ZnC, Ti2ZnN, and V2ZnC were synthesized. When employing excess ZnCl2, Cl-terminated MXenes (such as Ti3C2Cl2 and Ti2CCl2) were derived by a subsequent exfoliation of Ti3ZnC2 and Ti2ZnC due to the strong Lewis acidity of molten ZnCl2. These results indicate that A-site element replacement in traditional MAX phases by late transition-metal halides opens the door to explore MAX phases that are not thermodynamically stable at high temperature and would be difficult to synthesize through the commonly employed powder metallurgy approach. In addition, this is the first time that exclusively Cl-terminated MXenes were obtained, and the etching effect of Lewis acid in molten salts provides a green and viable route to preparing MXenes through an HF-free chemical approach.

20.
J Healthc Eng ; 2018: 2102918, 2018.
Artículo en Inglés | MEDLINE | ID: mdl-30057730

RESUMEN

Atrial fibrillation (AF) is a serious cardiovascular disease with the phenomenon of beating irregularly. It is the major cause of variety of heart diseases, such as myocardial infarction. Automatic AF beat detection is still a challenging task which needs further exploration. A new framework, which combines modified frequency slice wavelet transform (MFSWT) and convolutional neural networks (CNNs), was proposed for automatic AF beat identification. MFSWT was used to transform 1 s electrocardiogram (ECG) segments to time-frequency images, and then, the images were fed into a 12-layer CNN for feature extraction and AF/non-AF beat classification. The results on the MIT-BIH Atrial Fibrillation Database showed that a mean accuracy (Acc) of 81.07% from 5-fold cross validation is achieved for the test data. The corresponding sensitivity (Se), specificity (Sp), and the area under the ROC curve (AUC) results are 74.96%, 86.41%, and 0.88, respectively. When excluding an extremely poor signal quality ECG recording in the test data, a mean Acc of 84.85% is achieved, with the corresponding Se, Sp, and AUC values of 79.05%, 89.99%, and 0.92. This study indicates that it is possible to accurately identify AF or non-AF ECGs from a short-term signal episode.


Asunto(s)
Fibrilación Atrial/diagnóstico , Electrocardiografía/métodos , Redes Neurales de la Computación , Análisis de Ondículas , Algoritmos , Humanos
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