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1.
Small ; : e2105207, 2021 Oct 13.
Artigo em Inglês | MEDLINE | ID: mdl-34647414

RESUMO

The emergence of visible light information transmission systems is profoundly affecting the future of the Internet of Things (IoT) technology. The complex sensing and driving circuits of the IoT have become the key factor to hinder signal conversion and processing. Herein, a high-performance self-variable-voltage light information transmission integrated system (SVV-LTS) is reported and its application potential in low-power, self-powered optical communication transmission systems is demonstrated. Diffusion-adsorption regulation growth method and laser induction technology are innovatively used to realize high-brightness light-emitting diode (LED) and flexible micro-supercapacitor (MSC) on graphene. Meanwhile, MSC realizes the dual functions of supplying power to the system, realizing pressure signal response, and converting pressure signals into electrical signals. Finally, the MSC as power, sensor and LED as signal transmitter are integrated into an SVV-LTS. The response time of SVV-LTS is 80 ms and the luminous wavelength fluctuation of the LED is stable at 1.2 nm. This study will provide a new approach to realize low-power optical communication transmission systems affecting the IoT technology.

2.
Molecules ; 26(18)2021 Sep 13.
Artigo em Inglês | MEDLINE | ID: mdl-34577041

RESUMO

The realization of a deep-blue-emitting exciplex system is a herculean task in the field of organic light-emitting diodes (OLEDs) on account of a large red-shifted and broadened exciplex emission spectrum in comparison to those of the corresponding single compounds. Herein, 2,5,8-tris(di(4-fluorophenyl)amine)-1,3,4,6,7,9,9b-heptaazaphenalene (HAP-3FDPA) was designed as an electron acceptor by integrating three bis(4-fluorophenyl)amine groups into a heptazine core, while 1,3-di(9H-carbazol-9-yl)benzene (mCP) possessing two electron-donating carbazole moieties was chosen as the electron donor. Excitingly, the exciplex system of 8 wt% HAP-3FDPA:mCP exhibited deep-blue emission and a high photoluminescence quantum yield of 53.2%. More importantly, an OLED containing this exciplex system as an emitting layer showed deep-blue emission with Commission Internationale de l'Eclairage coordinates of (0.16, 0.12), a peak luminance of 15,148 cd m-2, and a rather high maximum external quantum efficiency of 10.2% along with a low roll-off. This study not only reports an efficient exciplex-based deep-blue emitter but also presents a feasible pathway to construct highly efficient deep-blue OLEDs based on exciplex systems.

3.
Sensors (Basel) ; 21(16)2021 Aug 10.
Artigo em Inglês | MEDLINE | ID: mdl-34450841

RESUMO

Visual simultaneous location and mapping (SLAM) using RGB-D cameras has been a necessary capability for intelligent mobile robots. However, when using point-cloud map representations as most RGB-D SLAM systems do, limitations in onboard compute resources, and especially communication bandwidth can significantly limit the quantity of data processed and shared. This article proposes techniques that help address these challenges by mapping point clouds to parametric models in order to reduce computation and bandwidth load on agents. This contribution is coupled with a convolutional neural network (CNN) that extracts semantic information. Semantics provide guidance in object modeling which can reduce the geometric complexity of the environment. Pairing a parametric model with a semantic label allows agents to share the knowledge of the world with much less complexity, opening a door for multi-agent systems to perform complex tasking, and human-robot cooperation. This article takes the first step towards a generalized parametric model by limiting the geometric primitives to a planar surface and providing semantic labels when appropriate. Two novel compression algorithms for depth data and a method to independently fit planes to RGB-D data are provided, so that plane data can be used for real-time odometry estimation and mapping. Additionally, we extend maps with semantic information predicted from sparse geometries (planes) by a CNN. In experiments, the advantages of our approach in terms of computational and bandwidth resources savings are demonstrated and compared with other state-of-the-art SLAM systems.


Assuntos
Compressão de Dados , Semântica , Algoritmos , Humanos , Redes Neurais de Computação
4.
Artigo em Inglês | MEDLINE | ID: mdl-34181386

RESUMO

Two-dimensional (2D) release layers are commonly used to realize flexible nitride films. Here, high-quality, large-area, and transferable nitride films can be precisely controlled grown on O2-plasma-assisted patterned graphene. The first-principles calculation indicates that the patterned graphene introduced by O2 plasma changes the original wettability of sapphire and the growth behavior of Al atoms is related with layer number of graphene, which is consistent with experimental results. The as-fabricated violet GaN-based light-emitting diodes (LEDs) show high stability and high light output power (LOP). This work provides a general rule for the growth of high-quality and transferable III-nitride films on graphene from the atomic scale and provide actual demonstration in LED. The advantages of the proposed new growth method can supply new ways for electronic and optoelectronic flexible devices of group III nitride semiconductors.

5.
ACS Biomater Sci Eng ; 7(4): 1686-1692, 2021 04 12.
Artigo em Inglês | MEDLINE | ID: mdl-33787210

RESUMO

Osteoarthritis (OA) is a progressive degenerative joint disease whose molecular mechanism has not been revealed clearly, and there is still no effective approach to cure OA completely. Recently, reactive oxygen species (ROS) are exposed as an important mediator of OA's inflammatory response, and it has been regarded as a therapeutic target for OA treatment. MnO2 nanoparticles possess good biocompatibility and can act as an artificial nanoenzyme to scavenge ROS in various diseases effectively. In this study, the modified Stöber method was applied to synthesize hollow MnO2 (H-MnO2) and H-MnO2 was modified with NH2-PEG-NH2, which possesses excellent biological stability and biocompatibility. It induced a change in the articular cartilage structure changes in vivo, with the knee tissue staining and micro-CT scanning of the whole knee suggesting that H-MnO2 nanoparticles could effectively remove ROS and significantly relieve the inflammatory response of OA without obvious side effects. This study reveals the therapeutic effects of MnO2-based nanomedicine toward OA, which provides potential alternative therapeutic options for patients with inflammation tissue.


Assuntos
Nanopartículas , Osteoartrite , Condrócitos , Humanos , Compostos de Manganês , Osteoartrite/tratamento farmacológico , Óxidos , Espécies Reativas de Oxigênio
6.
Phys Chem Chem Phys ; 23(10): 5975-5983, 2021 Mar 14.
Artigo em Inglês | MEDLINE | ID: mdl-33666617

RESUMO

ß-Ga2O3 has recently attracted considerable attention for its application in resistive switching memory. However, the resistive behaviors and mechanisms of ß-Ga2O3 memory dominated by the oxygen-vacancy (VO) still remain controversial. In this study, we systemically investigated the formation process of VO conductive filaments in ß-Ga2O3 memory. There were at least three kinds of VOs and conductive filaments with different low resistance states (LRSs) in ß-Ga2O3 memory, suggesting their potential for multilevel storage application. Interestingly, these conductive filaments preferred to be formed along the [010] direction and with a single VO cluster rather than a mixed VO cluster due to the lower single VO cluster formation energy and ellipsoid charge distribution. The lowest migration and activation barriers for different kinds of VOs in +2 charge states (Vs) were discrepant and lower than the neutral charge states. Meanwhile, the forward migration energy of VO was different from the reversed migration path, so that the conductive filament formation and rupture were not an inverse process in the experiment. The detailed mechanisms were revealed by the charge density and migration process of these VOs. These results not only revealed the function of the VO conductive filaments in ß-Ga2O3 memory but also predicted the potential of ß-Ga2O3 memory for multilevel storage application.

7.
Biomed Res Int ; 2021: 6621882, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-33681357

RESUMO

Objective: To investigate if 3D printed guides and preoperative planning can accurately control femoral stem anteversion. Methods: A prospective comparative study was carried out from 2018 to 2020, including 53 patients who underwent hip arthroplasty for femoral neck fracture. The target rotation center of the femoral head is determined by three-dimensional planning. In group A, planning was made by 2D templates. In group B, preoperative 3D planning and 3D printed osteotomy/positioning guides were performed. After the operation, 3D model registration was performed to calculate the accuracy of anteversion restoration. Results: We screened 60 patients and randomized a total of 53 to 2 parallel study arms: 30 patients to the group A (traditional operation) and 23 patients to the group B (3D preoperative planning and 3D printed guide). There were no significant differences in demographic or perioperative data between study groups. The restoration accuracy of group A was 5.42° ± 3.65° and of group B was 2.32° ± 1.89°. The number and rate of abnormal cases was 15 (50%) and 2 (8.7%), respectively. Significant statistical differences were found in angle change, restoration accuracy, and number of abnormal cases. Conclusion: Three-dimensional preoperative planning and 3D printed guides can improve the accuracy of the restoration of femoral anteversion during hip arthroplasty.


Assuntos
Artroplastia de Quadril , Prótese de Quadril , Imageamento Tridimensional , Cuidados Pré-Operatórios , Tomografia Computadorizada por Raios X , Idoso , Idoso de 80 Anos ou mais , Feminino , Colo do Fêmur/diagnóstico por imagem , Colo do Fêmur/cirurgia , Humanos , Masculino , Pessoa de Meia-Idade , Projetos Piloto , Estudos Prospectivos
8.
Artigo em Inglês | MEDLINE | ID: mdl-33606489

RESUMO

Perovskite film modification is one of the most effective methods to improve the performance of perovskite solar cells. The modification should follow its characters of an asymmetric structure and the corresponding charge transportation and extraction. In this work, it is shown that synchronous interface modification and bulk passivation for highly efficient PSCs can be achieved by a one-step cesium bromide (CsBr) diffusion process because it is more suitable for an asymmetric structure. The synchronous interface modification and bulk asymmetric passivation can be better applied to the asymmetric PSC structure and can boost the power conversion efficiency apparently from 19.5 to 22.1%. It is shown that the perovskite crystallization is improved and the charge extraction is also enhanced obviously due to the better band alignment matching. The diffusion of CsBr into the perovskite bulk could form a gradient distribution, which is more applicable to the asymmetric charge transport and extraction. Thus, the CsBr at the interface between the electronic transport layer (ETL) and perovskite, as well as in the perovskite bulk, could suppress charge recombination. All of these factors can improve the JSC and VOC as well as the power conversion efficiency (PCE) of the PSCs. The results point out that the studied method is a simple and efficient way to fabricate high-performance PSCs by interface modification and bulk asymmetric passivation in a single step.

9.
Artigo em Inglês | MEDLINE | ID: mdl-33426867

RESUMO

All-inorganic perovskite CsPbIBr2 materials are promising for optoelectronics, owing to their upgraded ambient stability and suitable bandgap. Unfortunately, they generally undergo severe halide phase segregation under illumination, which creates many iodide-rich and bromide-rich domains coupled with significant deterioration of their optical/electrical properties. Herein, we propose a facile and effective strategy to overcome the halide phase segregation in the CsPbIBr2 film by modifying its crystalline grains with poly(methyl methacrylate) (PMMA) for the first time. Such a strategy is proceeded by covering a PMMA layer on the substrate before deposition of the CsPbIBr2 film. Further investigations manifest that the CsPbIBr2 film with PMMA possesses larger grains, better crystallinity, and fewer traps than the one without any modification. Moreover, it holds the nearly eliminated halide phase segregation. Therefore, the carbon-based, all-inorganic CsPbIBr2 perovskite solar cell exhibits the much suppressed photocurrent hysteresis, coupled with an outstanding efficiency of 9.21% and a high photovoltage of 1.307 V.

10.
ACS Appl Mater Interfaces ; 12(49): 54703-54710, 2020 Dec 09.
Artigo em Inglês | MEDLINE | ID: mdl-33241932

RESUMO

The performance of perovskite solar cells (PSCs), especially for the parameters of open-circuit voltage (Voc) and fill factor, is seriously restricted by the unavoidable interfacial charge recombination. In this study, an ultrawide band gap semiconductor material of Ga2O3 is introduced between fluorine-doped tin oxide and SnO2 to regulate the interfacial charge dynamics by forming the Ga2O3/SnO2 electron-transporting bilayer. Ga2O3 has an appropriate conduction band minimum which benefits the electron transport, and at the same time, it has a very deep valence band maximum which could be regarded as an effective blocking layer. Such an innovative structure triggers the advantages of a lower work function and a smoother surface of the electron-transporting bilayer which leads to a high-quality perovskite film. Furthermore, superior hole-blocking properties of the introduced Ga2O3 layer could effectively reduce the interfacial recombination. All the properties could help to improve the extracting and transporting ability of charge carriers synergistically. Finally, the efficiency and stability of PSCs are greatly enhanced. All results suggest that the performance of PSCs could be improved effectively by introducing the ultrawide band gap oxide semiconductor of Ga2O3.

11.
Nanotechnology ; 31(48): 485204, 2020 Nov 27.
Artigo em Inglês | MEDLINE | ID: mdl-32931467

RESUMO

Modulating the n- and p-type interfacial charge transport properties of the metal-semiconductor interface is vital to realizing high performance two-dimensional material nanodevices and is still a significant challenge. Here, a boron nitride (BN)-graphene lateral heterostructure (LH) was used as the interfacial tunneling layer to control the Schottky barrier, Fermi level pinning and charge injection efficiency of the metal-MoS2 interface. The BN-graphene LH with graphene-N junction structure decreased the n-type vertical Schottky barrier and enhanced the interfacial tunneling probability, while the graphene-B junction structure decreased the p-type vertical Schottky barrier. Consequently, the n-type Au/LH-MoS2 interface with Ohmic character and high tunneling probability (∼0.242) and the p-type vertical Schottky barrier of about 0.20 eV for the Pt/LH-MoS2 interface were achieved. Compared to other reported BN or graphene tunneling layers, such a BN-graphene LH tunneling layer not only suppressed the charge scattering from the metal electrode to the MoS2 layer and the Fermi level pinning effect, but also reduced the contact resistance between metal electrode and tunneling layer. The underlying mechanisms were revealed to be due to the charge transfer, orbitals and interfacial dipole. This work improves the current understanding of the metal-MoS2 interface and proposes a new way to overcome the current severe contact issues for future nanoelectronic and optoelectronic applications.

12.
Materials (Basel) ; 13(18)2020 Sep 05.
Artigo em Inglês | MEDLINE | ID: mdl-32899535

RESUMO

The utilization of sputtered AlN nucleation layers (NLs) and patterned sapphire substrates (PSSs) could greatly improve GaN crystal quality. However, the growth mechanism of GaN on PSSs with sputtered AlN NLs has not been thoroughly understood. In this paper, we deposited AlON by sputtering AlN with O2, and we found that the variation of thickness of sputtered AlON NLs greatly influenced GaN growth on PSSs. (1) For 10 nm thin AlON sputtering, no AlON was detected on the cone sidewalls. Still, GaN nucleated preferably in non-(0001) orientation on these sidewalls. (2) If the thickness of the sputtered AlON NL was 25 nm, AlON formed on the cone sidewalls and flat regions, and some small GaN crystals formed near the bottom of the cones. (3) If the sputtered AlON was 40 nm, the migration ability of Ga atoms would be enhanced, and GaN nucleated at the top of the cones, which have more chances to grow and generate more dislocations. Finally, the GaN growth mechanisms on PSSs with sputtered AlON NLs of different thicknesses were proposed.

13.
Drug Des Devel Ther ; 14: 2695-2705, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-32753848

RESUMO

Background: Peripheral nerve injury is characterized as a common clinical problem. Ulinastatin (UTI) is a serine protease inhibitor with many biological activities including anti-inflammatory and antioxidant effects. Nonetheless, it is unknown whether UTI has a protective effect on peripheral nerve injury. Methods: Thirty rats were divided into the sham operation group, the sciatic nerve injury group (injected with normal saline), and the UTI treatment group (80mg/kg/day for two consecutive weeks). Sciatic nerve function index (SFI) was used to assess the biological functions of the sciatic nerve, and compound muscle action potential (CMAP) was measured by electrophysiology. The expressions of let-7 miRNA members were detected by quantitative real-time polymerase chain reaction (qRT-PCR). Nerve growth factor (NGF), nerve regeneration-related proteins GAP43 and NF200, and myelin formation-related proteins MAG and PMP22 expressions were explored by Western blot. After Schwann cells were transfected with let-7 mimics, pcDNA3.1-NGF, let-7 inhibitors, NGF siRNA and their corresponding controls, 5-ethynyl-2'-deoxyuridine (EdU) assay, and Transwell assays were employed to investigate the proliferation and migration of Schwann cells. H2O2 was utilized to construct oxidative injury to cells, and the contents of MDA, SOD, GSH, and CAT were determined. Results: UTI treatment remarkably increased SFI of the rats and CMAP of sciatic nerve, enhanced nerve regeneration, and myelin regeneration, and raised the production of GAP43, NF200, MAG, and PMP22. Furthermore, it was found that UTI markedly reduced let-7 miRNAs' expressions and increased NGF expression after sciatic nerve injury. The dual-luciferase reporter assay validated that let-7 miRNAs targeted NGF, and functional experiments demonstrated that low expression of let-7 miRNAs and NGF overexpression contributed to Schwann cells' proliferation and migration. Additionally, UTI treatment repressed the oxidative stress regulated by let-7/NGF axis. Conclusion: UTI modulates the let-7/NGF axis to inhibit oxidative stress, promote nerve regeneration, and facilitate function recovery after peripheral nerve injury.


Assuntos
Glicoproteínas/farmacologia , MicroRNAs/antagonistas & inibidores , Fator de Crescimento Neural/genética , Traumatismos dos Nervos Periféricos/tratamento farmacológico , Animais , Masculino , MicroRNAs/genética , MicroRNAs/metabolismo , Fator de Crescimento Neural/metabolismo , Estresse Oxidativo/efeitos dos fármacos , Traumatismos dos Nervos Periféricos/metabolismo , Ratos , Ratos Sprague-Dawley
14.
Nanoscale Res Lett ; 15(1): 163, 2020 Aug 14.
Artigo em Inglês | MEDLINE | ID: mdl-32797318

RESUMO

In this paper, the hybrid ß-Ga2O3 Schottky diodes were fabricated with PEDOT:PSS as the anode. The electrical characteristics were investigated when the temperature changes from 298 K to 423 K. The barrier height ϕb increases, and the ideality factor n decreases as the temperature increases, indicating the presence of barrier height inhomogeneity between the polymer and ß-Ga2O3 interface. The mean barrier height and the standard deviation are 1.57 eV and 0.212 eV, respectively, after taking the Gaussian barrier height distribution model into account. Moreover, a relatively fast response speed of less than 320 ms, high reponsivity of 0.6 A/W, and rejection ratio of R254 nm/R400 nm up to 1.26 × 103 are obtained, suggesting that the hybrid PEDOT:PSS/ß-Ga2O3 Schottky barrier diodes can be used as deep ultraviolet (DUV) optical switches or photodetectors.

15.
Nanoscale Res Lett ; 15(1): 157, 2020 Aug 02.
Artigo em Inglês | MEDLINE | ID: mdl-32743764

RESUMO

Ferroelectric field effect transistor (FeFET) emerges as an intriguing non-volatile memory technology due to its promising operating speed and endurance. However, flipping the polarization requires a high voltage compared with that of reading, impinging the power consumption of writing a cell. Here, we report a CMOS compatible FeFET cell with low operating voltage. We engineer the ferroelectric Hf1-xZrxO2 (HZO) thin film to form negative capacitance (NC) gate dielectrics, which generates a counterclock hysteresis loop of polarization domain in the few-layered molybdenum disulfide (MoS2) FeFET. The unstabilized negative capacitor inherently supports subthermionic swing rate and thus enables switching the ferroelectric polarization with the hysteresis window much less than half of the operating voltage. The FeFET shows a high on/off current ratio of more than 107 and a counterclockwise memory window (MW) of 0.1 V at a miminum program (P)/erase (E) voltage of 3 V. Robust endurance (103 cycles) and retention (104 s) properties are also demonstrated. Our results demonstrate that the HZO/MoS2 ferroelectric memory transistor can achieve new opportunities in size- and voltage-scalable non-volatile memory applications.

16.
ACS Appl Mater Interfaces ; 12(29): 32961-32969, 2020 Jul 22.
Artigo em Inglês | MEDLINE | ID: mdl-32610900

RESUMO

All-inorganic, Cl-based perovskites are promising for visible-blind UV photodetectors (PDs), particularly the self-powered ones. However, the devices are rarely reported until now since the low solubility of raw materials hinders significantly the thickness and electronic quality of solution-processed Cl-based perovskite films. Herein, we demonstrate a simple intermediate phase halide exchange method to prepare desired dual-phase CsPbCl3-Cs4PbCl6 films. It is achieved by spin-coating of a certain dose of CH3NH3Cl/CsCl solution onto a CsI-PbBr2-dimethyl sulfoxide (DMSO) intermediate phase film, followed by thermal annealing. The inclusion of CsCl species in the solution is crucial to a stable dual-phase CsPbCl3-Cs4PbCl6 film, while a high annealing temperature contributes to improving its quality. Therefore, the dual-phase CsPbCl3-Cs4PbCl6 film with an absorption onset of ∼420 nm, microsized grains, a few defects, and a proper work function is obtained by optimizing the annealing temperature. The final self-powered, visible-blind UV PD exhibits the superior performance, including a favored response range of 310-420 nm, a high responsivity (R) peak value of 61.8 mA W-1, an exceptional specific detectivity (D*) maximum of 1.35 × 1012 Jones, and a particularly fast response speed of 2.1/5.3 µs, together with amazing operational stability. This work represents the first demonstration of solution-processed, self-powered, visible-blind UV PDs with all-inorganic, Cl-based perovskite films.

17.
Adv Sci (Weinh) ; 7(11): 1903044, 2020 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-32537396

RESUMO

Recent research shows that the interface state in perovskite solar cells is the main factor which affects the stability and performance of the device, and interface engineering including strain engineering is an effective method to solve this issue. In this work, a CsBr buffer layer is inserted between NiO x hole transport layer and perovskite layer to relieve the lattice mismatch induced interface stress and induce more ordered crystal growth. The experimental and theoretical results show that the addition of the CsBr buffer layer optimizes the interface between the perovskite absorber layer and the NiO x hole transport layer, reduces interface defects and traps, and enhances the hole extraction/transfer. The experimental results show that the power conversion efficiency of optimal device reaches up to 19.7% which is significantly higher than the efficiency of the device without the CsBr buffer layer. Meanwhile, the device stability is also improved. This work provides a deep understanding of the NiO x /perovskite interface and provides a new strategy for interface optimization.

18.
Nanoscale Res Lett ; 15(1): 114, 2020 May 20.
Artigo em Inglês | MEDLINE | ID: mdl-32436019

RESUMO

In this work, AlGaN double channel heterostructure is proposed and grown by metal organic chemical vapor deposition (MOCVD), and high-performance AlGaN double channel high electron mobility transistors (HEMTs) are fabricated and investigated. The implementation of double channel feature effectively improves the transport properties of AlGaN channel heterostructures. On one hand, the total two dimensional electron gas (2DEG) density is promoted due to the double potential wells along the vertical direction and the enhanced carrier confinement. On the other hand, the average 2DEG density in each channel is reduced, and the mobility is elevated resulted from the suppression of carrier-carrier scattering effect. As a result, the maximum drain current density (Imax) of AlGaN double channel HEMTs reaches 473 mA/mm with gate voltage of 0 V. Moreover, the superior breakdown performance of the AlGaN double channel HEMTs is also demonstrated. These results not only show the great application potential of AlGaN double channel HEMTs in microwave power electronics but also develop a new thinking for the studies of group III nitride-based electronic devices.

19.
Materials (Basel) ; 13(10)2020 May 19.
Artigo em Inglês | MEDLINE | ID: mdl-32438627

RESUMO

Optical microcavity configuration is one optical strategy to enhance light trapping in devices using planar electrodes. In this work, the potential application of optical microcavity configuration with ultrathin metal electrodes in highly efficient perovskite solar cells (PSCs) was investigated. By comparing with the device with conventional indium-tin-oxide (ITO) electrodes, it is shown that by carefully designing the Ag/dielectric planar electrode, a device with an optical microcavity structure can achieve comparable-or even higher-power conversion efficiency than a conventional device. Moreover, there is a relative high tolerance for the Ag film thickness in the optical microcavity structure. When the thickness of the Ag film is increased from 8 to 12 nm, the device still can attain the performance level of a conventional device. This gives a process tolerance to fabricate devices with an optical microcavity structure and reduces process difficulty. This work indicates the great application potential of optical microcavities with ultrathin metal electrodes in PSCs; more research attention should be paid in this field.

20.
J Phys Chem A ; 124(18): 3535-3541, 2020 May 07.
Artigo em Inglês | MEDLINE | ID: mdl-32286071

RESUMO

Molecular dynamics (MD) simulations are well positioned to elucidate the aspects of electrospray ionization (ESI) and high-energy collision dissociation (HCD), as well as give insight into processes that involve neutral species that cannot be observed experimentally in ESI, HCD, and collision-induced dissociation (CID). Here, we utilize temperature dissociation molecular dynamics (TDMD) to model the HCD/CID of lithium formate clusters carrying a single positive charge. These simulations successfully reproduce the experimental ESI HCD spectra of lithium formate solutions and also support the existence of magic number clusters (MNCs) that have been observed. The simulations also provide strong evidence that the main fragmentation channel of such clusters involves neutral (LiHCOO)2 dimers.

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