bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Statistics of Battery Failure
Authors: Harris David J , Li Chen , Harris Stephen J 
Published: February 2020

There is a large literature on state of health (SOH) analysis that aims to be used for predicting the remaining useful life (RUL) of in-service commercial Li ion batteries. These studies generally rely on libraries of off-line experiments to correlate battery operating parameters to RUL. However, the accuracy of these predictions must ultimately be limited by the statistical variation of RUL among nominally identical cells. There are relatively few publications that assess capacity decline in enough commercial cells to adequately quantify this variation (e.g. >10 cells), but those that do show a cell-to-cell variability in capacity fade that is surprisingly wide. Furthermore, capacity vs cycle number curves generally cross each other many times in large samples, a challenge to RUL predictions. In this work we analyze the capacity fade statistics for 24 nominally identical commercial pouch cells, finding a wide cell-to-cell variability that is qualitatively similar to that seen in other work. Our data indicate that RUL predictions based on remaining capacity can be reasonably accurate only after a large number of failures have already been observed. Analysis of our failure data with normal and with 2- and 3-parameter Weibull probability density functions provide uniformly good fits using a variety of definitions of failure, although we argue against using a 3-parameter Weibull function for our data. We see preliminary indications in our data that the pdf fitting parameters asymptotically approach constant values. We suggest a strategy whereby testing continues until a predesignated confidence level for failure probability has been achieved, rather than using a predesignated number of cycles (Type I censoring) or a predesignated number of failures (Type II censoring). An increased emphasis on making batteries whose lifetimes are more reproducible could lead to improvements in battery cost and safety.

Figure 1
(Invited) Uranium Endohedrals: New Frontiers in Fullerene Chemistry
Authors: Murillo Jesse , Cai Wenting , Zhang Xingxing , Najera Daniel , Romero Elkin L. , Suarez Catalina , Metta-Magana Alejandro J. , Chen Ning , Echegoyen Luis 
Published: February 2020

Uranium endohedrals are an emerging class of fullerenes that may hold extraordinary properties and exhibit remarkable chemical features.[i] [ii] Our group been on the forefront of research in this area and have made progress in the synthesis of these novel compounds. By optimizing reactive conditions, we have seen a markedly improved selective production of uranium endohedrals using the
Kraetschmer
– Huffmann arc discharge process. Here we report the successful synthesis of several families of uranium endohedrals characterized by mass spectrometry which include clusters of the type U2X (X= C, N, O). Mono-metallic uranium endohedrals, with general formula U@Cn, have also been synthesis and characterized by x-ray crystallography (see Fig 1.) Electrochemical studies of some of these new compounds have been conducted and are reported herein. These findings realize a two-decade long effort in the scientific community for physical studies of such endohedral fullerenes. [iii] [iv] [v]

[i] Foroutan-Nejad C, Vícha J, Marek R, Patzschke M, Straka M, Phys Chem Chem Phys., 2015, 17(37)

[ii] Dunk, Paul W., Kaiser, Nathan K., Mulet-Gas, Marc; Rodriguez-Fortea, Antonio, Poblet, Josep M., Shinohara, Hisanori, Hendrickson, Christopher L., Marshall, Alan G., Kroto, Harold W., Journal of the American Chemical Society, 2012, 134(22), 9380-9389

[iii] Guo, T., Diener, M. D., Chai, Y., Alford, M. J., Haufler, R. E., McClure,S. M., Ohno, T., Weaver, J. H., Scuseria, G. E., Smalley, R. E., Science, 1992,257, 1661.

[iv] Diener, M. D., Smith, C. A., Veirs, D. K., Chem. Mater., 1997, 9, 1773

[v]Kazuhiko Akiyama , Yuliang Zhao , Keisuke Sueki ,* Kazuaki Tsukada ,† Hiromitsu Haba ,† Yuichirou Nagame ,† Takeshi Kodama , Shinzou Suzuki , Tsutomu Ohtsuki ,‡ Masahiko Sakaguchi , Koichi Kikuchi , Motomi Katada , and Hiromichi Nakahara, J. Am. Chem. Soc., 2001, 123 (1), pp 181–182

Figure 1
(Invited) Water and Water-Dimer Encapsulations into C70 and C84
Authors: Uhlik Filip , Slanina Zdenek , Akasaka Takeshi , Lu Xing 
Published: February 2020

Water and water-dimer encapsulations into D5h-C70 and D2(22)-C84 & D2d(23)-C84 fullerenes are evaluated. The water-dimer equilibrium populations are computed using the potential-energy change from the ab initio G3 theory and anharmonic partition functions from the MP2/AUG-cc-pVQZ approach. The encapsulation energetics is treated at the M06-2X/6-31++G** level and it is found, for example, that the water-dimer storage in C84 is attractive, yielding an energy gain of more than 10kcal/mol. This substantial encapsulation energy together with the computed temperature increase of the water-dimer population in the saturated steam suggest that the (H2O)2@Cn endohedrals could also be produced in a
high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.
(Invited) Rotaxanes and SWNTs Tie the Knot
Authors: Perez Emilio M 
Published: February 2020

Here, we present a strategy for the synthesis of rotaxane-type derivatives of carbon nanotubes, the first example of mechanically interlocked derivatives of SWNTs (MINTs).1 In the key rotaxane-forming step, we employed macrocycle precursors equipped with two recognition units and terminated with bisalkenes that were closed around the nanotubes through ring-closing metathesis (RCM). The mechanically interlocked nature of the derivatives is probed by analytical, spectroscopic, and microscopic techniques, as well as by appropriate control experiments. Remarkably, bulk reaction data confirm the interlocked nature of MINTs.
We will also show that the effect of the mechanical bond on the properties of SWNTs is unique, and clearly different from the noninterlocked, supramolecular compounds.3

References:
(1) a) de Juan, A.; Pérez, E. M. Nanoscale
2013, 5, 7141; b) de Juan, A.; Pouillon, Y.; Ruiz-Gonzalez, L.; Torres-Pardo, A.; Casado, S.; Martin, N.; Rubio, A.; Pérez, E. M. Angew. Chem., Int. Ed.
2014, 53, 5394; c) López-Moreno, A.; Pérez, E. M. Chem. Commun.
2015, 51, 5421; Leret, S.; Pouillon, Y.; Casado, S.; Navio, C.; Rubio, A.; Perez, E. M. Chem. Sci.
2017, DOI: 10.1039/c6sc03894h.
(2) a) de Juan, A.; Mar Bernal, M.; Perez, E. M. ChemPlusChem
2015, 80, 1153; b) de Juan, A.; Lopez-Moreno, A.; Calbo, J.; Orti, E.; Perez, E. M. Chem. Sci.
2015, 6, 7008.
(3) a) Martínez-Periñán, E.; de Juan, A.; Pouillon, Y.; Schierl, C.; Strauss, V.; Martín, N.; Rubio, A.; Guldi, D M.; Lorenzo, E.; Pérez, E.M. Nanoscale, 2016, 8, 9254; b) Lopez-Moreno, A.; Nieto-Ortega, B.; Moffa, M.; de Juan, A.; Bernal, M. M.; Fernandez-Blazquez, J. P.; Vilatela, J. J.; Pisignano, D.; Pérez, E. M. ACS Nano
2016, 10, 8012.
(Invited) Perixanthenoxanthene (PXX) As Molecular Dye for Fullerene-Based Reaction Centers
Authors: Bonifazi Davide 
Published: February 2020

Based on the unique electronic and structural properties, carbon nanostructures and are promising candidates for the constructions of advanced multidimensional organic architectures. Therefore a detailed understanding of the chemical and physical properties of these all-carbon structures is crucial for the further and targeted development of advanced materials. The main purpose of our work is to design and investigate new classes of carbon nanostructures with defined structural, physical, and chemical properties which are suitable as functional materials, e.g. in the field of organic conductors, photonic applications, and biological applications.
Herein we report the recent progresses achieved in our laboratory on the synthesis, characterization, and physical studies of new classes of [60]fullerene-based reaction centers equipped with new chromophoric antennas.
(Invited) High Temperature and High Magnetic Field Superconductivity in Fullerides
Authors: Prassides Kosmas 
Published: February 2020

Molecular solids whose cooperative electronic properties are based purely on π-electrons from carbon atoms offer a fertile ground in the search for exotic states of matter, including unconventional superconductivity. C60-based solids with stoichiometry A3C60 (A = alkali metal) are archetypal examples of molecular superconductors with the highest superconducting transition temperatures (T
c = 38 K) among all molecular systems known [1]. More recently, we have shown that they also display the highest upper critical magnetic field (H
c2 > 90 Tesla) among all known three-dimensional superconducting solids [2]. The dominance of strong electron correlations in defining their behavior poses significant challenges for understanding the highly robust superconducting response to both temperature and magnetic field in these highly correlated organic metals. Here I will briefly describe this field of fullerene science with emphasis on its current status and future prospects.
References
[1] R. H. Zadik et al., Science Advances
1, e1500059 (2015).
[2] Y. Kasahara et al., Nature Communications, in press.
(Invited) Metal-Bonding Electrons inside the Fullerene Cage: Electrochemical, Quantum Chemical and EPR Studies
Authors: Samoylova Nataliya , Stevenson Steven , Liu Fupin , Popov Alexey A. 
Published: February 2020

Electronic properties of endohedral metallofullerenes (EMFs) and especially their behavior in the charge transfer processes have been in the focus since the middle of 1990s, when sufficient amounts of EMFs became available.
The Closed carbon shell of EMF represents itself as a suitable environment for stabilization of different exotic metal species, including dimetallic clusters with metal-metal bond.
Here we report the electrochemical properties of M2@C82 clustersfullerenes (2 cage isomers of C82: with C3v and Cs symmetry; M=Lu, Er, Sc) . UV-Vis and NIR absorption spectroscopy data and theoretical calculations expose the unique structure of M2@C82 EMFs with two M2+ions inside the cage, connected with metal-metal bonding (despite the fact that in majority of EMFs lanthanides demonstrate oxidation state 3+).
Electrochemical experiments along with theoretical calculations have proved that metal-metal bonding orbital in EMFs is always one of the frontier orbitals, and its energy to a great extant determines the redox behavior of the molecule. For M2@C82 family metal-metal bonding orbital presents itself as a HOMO. The cyclic voltammetry has revealed the cathodic shift* of the first oxidation potential for Sc2- and Er2-EMFs in comparison with corresponding isomers of Lu2@C82, caused by the significant difference in position of the HOMO.
Monocation of Sc2@C82-C3v, generated by chemical oxidation, has been studied with EPR spectroscopy as well. Due to the spd-character of metal-metal bonding orbital, the spin density at the nuclei is extremely high, that provides the second order effects in line position and variations of the signal line width.
(Invited) Eau De Graphene : Additive Free, Single Layer Graphene in Water
Authors: Penicaud Alain 
Published: February 2020

Dispersions of single layer graphene in water will be presented. 1-3

Authors: G. Bepete, E. Anglaret, C. Drummond, A. Penicaud
1. Surfactant Free Single Layer Graphene in Water, G. Bepete, E. Anglaret, L. Ortolani, V. Morandi, K. Huang, A. Pénicaud, C. Drummond, Nature Chemistry, 2016, DOI:10.1038/NCHEM.2669
2. Raman Signatures of Single Layer Graphene Dispersed in Degassed Water, ‘‘Eau De Graphene’’, G. Bepete, A. Pénicaud, C. Drummond, E. Anglaret, J. Phys. Chem. C, 2016, DOI: 10.1021/acs.jpcc.6b07288.
3. “Eau de Graphene” from a KC8 Graphite Intercalation Compound prepared by a simple mixing of graphite and molten potassium, G. Bepete, F. Hof, K. Huang, K. Kampioti, E. Anglaret, C. Drummond, A. Pénicaud, Phys. Status Solidi Rapid Res. Lett. DOI 10.1002/pssr2016.00167
Fused-Porphyrin Terbium Complexes: Correlations Between Electronic Structure and Single-Molecule Magnetic Property
Authors: Lee Sunri , Yamashita Ken-ichi , Yamashita Satoshi , Ogawa Kaya , Hirao Yasukazu , Sakata Naoya , Ishikawa Naoto , Ogawa Takuji 
Published: February 2020

Since the first discovery of phthalocyanine terbium double-decker complexes (Tb(Pc)2) as organic single-molecule magnets (SMMs) having high blocking temperature in 2004; double-decker complexes of lanthanide ions and tetrapyrrole ligands have attracted much attention.1 Recently, Tb(Pc)2 complexes were applied to spintronic devices due to their excellent properties. We have reported previously that the SMM property of porphyrin terbium double-decker complexes (Tb(Por)2) can be switched ON/OFF by the absence/presence of a proton or a hydrogen. Asymmetrical protonated forms (Tb(PorH)(Por)) do not exhibit SMM property, while symmetrical deprotonated anionic forms (Tb(Por)2
-) show prominent SMM character.2,3

Herein, we report about fused-porphyrin terbium complexes having two or more terbium ions and several porphyrin cores as ligands. Since these complexes have more than two protons, they have more diversity in electronic structures than single core complexes. We have successfully synthesized fused-porphyrin terbium triple-decker complexes ([Tb2]) in protonated form (diprotonated-[Tb2]), anionic form (dianionic-[Tb2]), and radical form (biradical-[Tb2]). The structural, spectroscopic and magnetic properties of these complexes were evaluated to show unique character of these complexes. The biradical-[Tb2] has extraordinarily small energy gap (~2700 nm). Switching of SMM property by the presence and absence of protons was also confirmed in [Tb2]. The relatively high blocking temperature of dianionic-[Tb2] could be attributed to its highly symmetrical molecular structure. In addition, SMM property of biradical-[Tb2] was almost similar to that of radical-Tb(TPP)2, which will enable highly conductive SMM wire of terbium multiple-decker complex ie. [Tb4], because of the small energy gap.

References

1) Ishikawa, N.; Sugita, M.; Tanaka, T.; Ishikawa, T.; Koshihara, S.; Kaizu, Y. Inorg. Chem. 2004, 43, 5498.
2) Tanaka, D.; Inose, T.; Tanaka, H.; Lee, S.; Ishikawa, N.; Ogawa, T. Chem. Commun. 2012, 48, 7796.
3) Inose, T.; Tanaka, D.; Tanaka, H.; Ivasenko, O.; Nagata, T.; Ohta, Y.; Feyter, S. D.; Ishikawa, N.; Ogawa, T. Chem. Eur. J. 2014, 20, 11362.

Figure 1
Inter-Digitated Photo-Active Strands
Authors: Rein Regis , Solladie Nathalie , Aziat Farid 
Published: February 2020

In natural photosynthetic systems, the solar energy is collected by pigment molecules attached to the light harvesting complexes. In these units, the chlorophylls are held in a favored spacing and orientation by fairly short α-helical polypeptides.1 When a photon hits one of the chlorophylls, the absorbed energy spreads extremely rapidly to the others until the reaction center is reached within the cell membrane, where the solar energy is converted into chemical energy used by the cell to grow. In this way, the energy contained in a single photon is conducted in a very short time and with minimal loss of energy from the point where it is absorbed to where it is needed. The extraordinary efficiency of the energy migration over long distances with minimal loss of energy is ascribed to the favored spacing and orientation of the chlorophylls which are held in an appropriate parallel conformation. Beyond the control of the structure of multi-chromophoric arrays, monitoring the spatial orientation of the chromophores in artificial light harvesting devices is a challenge of growing interest. Indeed, multi-porphyrinic arrays attract more and more attention for the elaboration of photonic and electronic wires.2

An octapeptide3 and an hexadecapeptide4 derived from the L-lysine and functionalized with porphyrins have been prepared. Beyond a certain degree of oligomerisation, we observed the development of a secondary structure such as a 310 helix which forces the porphyrins to arrange in a defined spatial arrangement. Due to the overlap of the porphyrins in such a conformation, the chromophores undergo a sufficient electronic coupling to favor a good exciton migration.5

The ability of these peptides to accomodate guests was investigated through ligand binding studies carried out in dichloromethane with DABCO as bidentate base. The complexation of DABCO by these peptides was monitored by UV-visible spectrophotometric titration in CH2Cl2. We showed that the enhanced stability of the complexe octapeptide/DABCO can be ascribed to a pre-organization of the octapeptide forming cavities, and provides convincing evidence that the bidentate base is inserted into the cavities of the octapeptide via host/guest interactions.

Acknowledgements

This work was supported by the CNRS and the French Ministry of Research.

References

W. Kühlbrandt, Nature
1995, 374, 497-498.

a) R. W. Wagner, J. S. Lindsey, J. Seth, V. Palaniappan, D. F. Bocian, J. Am. Chem. Soc.
1996, 118, 3996-3997 and ref. cited therein. b) M. J. Crossley, P. L. Burn, S. J. Langford, J. K Prashar, J. Chem. Soc., Chem. Commun.
1995, 1921-1923. c) A. Osuka, H. Shimidzu, Angew. Chem. Int. Ed. Engl.
1997, 36, 135-137.

N. Solladié, A. Hamel, M. Gross, Tet. Lett.
2000, 41, 6075-6078.

Unpublished results.

a) M. Fujitsuka, M. Hara, S. Tojo, A. Okada, V. Troiani, N. Solladié, T. Majima, J. Phys. Chem B.
2005, 109, 33-35. b) M. Fujitsuka, D. W. Cho, N. Solladié, V. Troiani, H. Qiu, T. Majima, J. Photochem.
Photobiol. A
2007, 188, 346-350.

Figure 1
Rapid Identification of Highly Corrosion Resistant Alloy Compositions
Authors: Summers Kodi , Lannoy Nathan , LaCombe Jeffrey , Chidambaram Dev 
Published: February 2020

Typically, corrosion studies are conducted over large areas (mm2 – cm2) which make them inadequate to investigate corrosion behavior of localized areas of interest. To address the above shortcoming, a number of micro-electrochemical methods have been investigated over the past couple decades. This presentation will report the results from the microelectrochemical corrosion studies conducted on diffusion couples, which form the initial studies in the development of High Entropy Alloys (HEAs) or Multi-Principal Component Alloys. The study will discuss methods to identify compositions of lightweight alloys that have high corrosion resistance and exhibit reasonable mechanical properties compared to commercial alloys.
Corrosion Behavior of Cocrfemnni High-Entropy Alloys (HEAs) Under Aqueous Acidic Conditions
Authors: Rodriguez Alvaro , Tylczak Joseph H , Ziomek-Moroz Margaret 
Published: February 2020

Research on new technologies in the field of advanced materials have contributed to the development of high-entropy alloys (HEAs), a relatively new family of multicomponent alloys composed of at least five alloying elements with an atomic composition of 5-35 % each by offering a configurational entropy of mixing ΔSconf of at least 1.5R, where R is the gas constant. The incorporation of a larger number of elements with high concentrations leads to new material properties by changing physical and metallurgical aspects that offer superior magnetic, mechanical, and electrochemical characteristics.
Literature data indicate that the oxidation resistance of eight HEAs in the CoCrFeMnNi family was studied by monitoring mass change oxidation kinetics at 650°C and 750°C for 1100 hours in comparison with the performance of commercially available alloys, nickel-based superalloy 230 (N06230) and austenitic stainless steel 304H (S30409) [1]. Results from this investigation revealed greater oxidation resistance from some multicomponent alloys compared to 230 and 304H alloys; and it is influenced by HEAs Cr or Mn compositional dependence, gaining valuable knowledge for their future use in commercial applications.
The purpose of this research was to evaluate the corrosion behavior of these advanced materials under aqueous acidic conditions by exposing the multicomponent alloys to immersion testing, and study their electrochemical kinetics versus the corrosion performance of Hastelloy® C276 (UNS N10276) and stainless steel 316L (UNS 31600). The HEAs selected are considered for corrosion protection applications of natural gas transmission pipelines. Weight loss analysis revealed the corrosion rates of these materials while changes on the metal surface were characterized by scanning electron microscopy (SEM) and x-ray diffraction (XRD). Potentiodynamic polarization curves elucidated active, active-passive, and passive regions of these alloys to determine the presence of localized corrosion. Experiments were carried out under deaerated aqueous conditions of 3.5 wt.% NaCl solutions at pH 4 and temperature of 40°C. Oxygen content is suppressed from the environment by using CO2 as stripping gas.
Reference: G.R. Holcomb, J. Tylczak and C. Casey, JOM, 67 (2015) 2326-2339
(Invited) Energy Efficient Transistors with 2D Materials
Authors: Rahman Rajib , Ilatikhameneh Hesameddin , Ameen Tarek , Klimeck Gerhard 
Published: February 2020

Emerging two-dimensional materials provide new opportunities to design post-Moore’s Law devices due to their atomically thin dimensions, layer dependent band gaps and effective masses, large density of states, and exotic band structures. Novel designs for energy efficient steep subthreshold swing transistors are investigated in 2D materials, highlighting the material and device properties that optimize the metrics needed to compete with CMOS. Based on atomistic non-equilibrium Green’s function simulations, the device characteristics of various 2D material tunnel field effect transistors (TFET) [1] are compared. Since chemical doping of 2D materials is still a challenge, we outline design considerations for generating electrostatic p-n junctions. Since low On-currents are a major challenge in TFETs, we show how On-currents and energy-delay products can be improved significantly in both chemically and electrically doped 2D TFETs. We also present a new design for an electrically doped 2D TFET, which uses a combination of high and low k dielectrics to achieve high On-currents [2]. We also highlight that the material properties of few-layer Phosphorene/Black Phosphorus make it an ideal candidate for low power TFETs.
To replace CMOS transistors, TFETs need to achieve simultaneous supply voltage and channel length scaling. We show how the performance of a TFET degrades as the channel length is scaled. To solve this issue, effective masses and bandgaps need to be engineered according to some predicted conditions. We show that 2D materials such as Phosphorene help channel length scaling in TFETs compared to III-V TFETs. We also propose a novel design for a Phosphorene TFET using an L-shaped gate, which utilizes the large anisotropic effective mass of Phosphorene to improve On-currents and to suppress Off-state leakage [3]. Such a TFET also helps channel length scaling down to 2nm channels [4].
This research is supported by Semiconductor Research Corporation’s LEAST center.

H. Ilatikhameneh et al, IEEE J-EDS Vol. 4, Issue 5, 260-265 (2016).

H. Ilatikhameneh et al, IEEE EDL Vol. 36, No. 10, 1097-1100 (2015).

T. A. Ameen et al, Scientific Reports 6, 28515 (2016).

H. Ilatikhameneh et al, Scientific Reports 6, 31501 (2016).

Figure 1 a) Design of an L-shaped gate in a Phosphorene TFET. b) The current-voltage characteristics of planar gates along armchair and zigzag directions compared to that of the L-shaped gate.

Figure 1