@article { ISI:000313077100009,
	title = {Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study},
	journal = {Journal of Molecular Modeling},
	volume = {19},
	number = {1},
	year = {2013},
	month = {JAN},
	pages = {109-118},
	publisher = {SPRINGER},
	address = {233 SPRING ST, NEW YORK, NY 10013 USA},
	abstract = {<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>},
	keywords = {Diffusion coefficient, Hydrogen bond, molecular dynamics, Radial distribution functions},
	issn = {1610-2940},
	doi = {10.1007/s00894-012-1519-8},
	author = {More, Minal and Pahari, Swagata and Roy, Sudip and Venkatnathan, Arun}
}
@article {46748,
	title = {Electrochemical evaluation of the stability and capacity of r-GO-wrapped copper antimony chalcogenide anode for Li-ion battery},
	journal = {ChemElectroChem},
	volume = {7},
	year = {2020},
	month = {AUG },
	pages = {3291-3300},
	type = {Article},
	abstract = {<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>
},
	keywords = {Batteries, chalcogenides, Diffusion coefficient, lithium, Ternary sulfides},
	issn = {2196-0216},
	doi = {10.1002/celc.202000625},
	author = {Yadav, Poonam and Sharma, Neha and Patrike, Apurva and Sabri, Ylias M. and Jones, Lathe A. and Shelke, V. Manjusha}
}
