01870nas a2200229   4500008004100000022001400041245012800055210006900183260005700252300001200309490000700321520101000328653002601338653001801364653002301382653003401405100001601439700002001455700001501475700002301490856012701513       2013                        eng d  a1610-294000aCharacterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study0 aCharacterization of the structures and dynamics of phosphoric ac  a233 SPRING ST, NEW YORK, NY 10013 USAbSPRINGERcJAN  a109-1180 v193 a<p>Benzimidazole-based polymer membranes like poly(2,5-benzimidazole) (ABPBI) doped with phosphoric acid (PA) are electrolytes that exhibit high proton conductivity in fuel cells at elevated temperatures. The benzimidazole (BI) moiety is an important constituent of these membranes, so the present work was performed in order to achieve a molecular understanding of the BI-PA interactions in the presence of varying levels of the PA dopant, using classical molecular dynamics (MD) simulations. The various hydrogen-bonding interactions, as characterized based on structural properties and hydrogen-bond lifetime calculations, show that both BI and PA molecules exhibit dual proton-acceptor/donor functionality. An examination of diffusion coefficients showed that the diffusion of BI decreases with increasing PA uptake, whereas the diffusion of PA slightly increases. The hydrogen-bond lifetime calculations pointed to the existence of competitive hydrogen bonding between various sites in BI and PA.</p>10aDiffusion coefficient10aHydrogen bond10amolecular dynamics10aRadial distribution functions1 aMore, Minal1 aPahari, Swagata1 aRoy, Sudip1 aVenkatnathan, Arun  uhttps://library.ncl.res.in/content/characterization-structures-and-dynamics-phosphoric-acid-doped-benzimidazole-mixtures-002408nas a2200265   4500008004100000022001400041245013100055210006900186260000900255300001400264490000600278520151800284653001401802653001801816653002601834653001201860653002101872100001801893700001701911700002001928700002101948700002101969700002101990856013102011       2020                        eng d  a2196-021600aElectrochemical evaluation of the stability and capacity of r-GO-wrapped copper antimony chalcogenide anode for Li-ion battery0 aElectrochemical evaluation of the stability and capacity of rGOw  cAUG   a3291-33000 v73 a<p>Poor cycling stability and capacity fade are primary concerns for next-generation anode materials for Li-ion batteries. In non-carbonaceous anode materials, alloying with Li leads to volume increase that affects practical applications, and increase in particle size, amorphization and reduced conductivity can all lead to a loss of performance. In this work, binary antimony sulfide (Sb2S3) and ternary copper antimony sulfide (CuSbS2) are synthesized by a convenient solvothermal process. These materials are used to study the Li-active/inactive concept, by incorporating Cu into Sb(2)S(3)forming CuSbS(2)wherein Cu is Li inactive whereas Sb is Li active. By direct comparison, we have shown that incorporating Cu into binary antimony sulfide (Sb2S3) resulting into ternary copper antimony sulfide (CuSbS2) addresses the problem of poor conductivity and capacity loss, as Cu provides conductivity leading to enhanced charge transfer and prevents Sb particle aggregation while charge-discharge by exhibiting spectator or diluent ion effect. The better performance of CuSbS(2)is associated with the better Li(+)ion diffusion in the CuSbS2(D=8.97x10(-15) cm(2) s(-1)) compared to Sb2S3(D=2.76x10(-15) cm(2) s(-1)) and lower series resistance of CuSbS2(R=4.70x10(5) omega) compared to Sb2S3(R=5.81x10(8) omega). We have also investigated the composite with the addition of rGO. The CuSbS2-rGO delivered a reversible capacity of 672 mAh g(-1)after 1000 cycles at 200 mA g(-1)which has shown best performance.</p>
10aBatteries10achalcogenides10aDiffusion coefficient10alithium10aTernary sulfides1 aYadav, Poonam1 aSharma, Neha1 aPatrike, Apurva1 aSabri, Ylias, M.1 aJones, Lathe, A.1 aShelke, Manjusha  uhttps://library.ncl.res.in/content/electrochemical-evaluation-stability-and-capacity-r-go-wrapped-copper-antimony-chalcogenide