00763nas a2200157   4500008004100000022001400041245011600055210006900171260012500240300002300365490000800388100002200396700002300418700003400441856013000475       2013                        eng d  a0021-960600aInterplay between crystallization and glass transition in binary lennard-Jones mixtures (vol 139, 104501, 2013)0 aInterplay between crystallization and glass transition in binary  aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScOCT  aArticle No. 1499020 v1391 aBanerjee, Atreyee1 aChakraborty, Suman1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/interplay-between-crystallization-and-glass-transition-binary-lennard-jones-mixtures-vol-002340nas a2200169   4500008004100000022001400041245009200055210006900147260012500216300002300341490000800364520159300372100002201965700002301987700003402010856012602044       2013                        eng d  a0021-960600aInterplay between crystallization and glass transition in binary Lennard-Jones mixtures0 aInterplay between crystallization and glass transition in binary  aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScSEP  aArticle No. 1045010 v1393 a<p>In this work we explore the interplay between crystallization and glass transition in different binary mixtures by changing their inter-species interaction length and also the composition. We find that only those systems which form bcc crystal in the equimolar mixture and whose global structure for larger x(A) (x(A) = 0.6, where x(A) is the mole fraction of the bigger particles) is a mixed fcc + bcc phase, do not crystallize at this higher composition. However, the systems whose equimolar structure is a variant of fcc (NaCl type crystal) and whose global structure at larger xA is a mixed NaCl + fcc phase, crystallize easily to this mixed structure. We find that the stability against crystallization of this ``bcc zone'' is due to the frustration between the locally preferred structure (LPS) and the mixed bcc + fcc crystal. Our study suggests that when the global structure is a mixed crystal where a single species contributes to both the crystal forms and where the two crystal forms have large difference in some order parameter related to that species then this induces frustration between the LPS and the global structure. This frustration makes the systems good glass former. When x(A) is further increased (0.70 &lt;= x(A) &lt; 0.90) the systems show a tendency towards mixed fcc crystal formation. However, the ``bcc zone'' even for this higher composition is found to be sitting at the bottom of a V shaped phase diagram formed by two different variants of the fcc crystal structure, leading to its stability against crystallization. (C) 2013 AIP Publishing LLC.</p>1 aBanerjee, Atreyee1 aChakrabarty, Suman1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/interplay-between-crystallization-and-glass-transition-binary-lennard-jones-mixtures-002097nas a2200169   4500008004100000022001400041245010200055210006900157260012500226300001100351490000800362520135300370100002401723700002201747700003401769856012401803       2013                        eng d  a0021-960600aNon-monotonic size dependence of diffusion and levitation effect: a mode-coupling theory analysis0 aNonmonotonic size dependence of diffusion and levitation effect   aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScMAR  a1245050 v1383 a<p>We present a study of diffusion of small tagged particles in a solvent, using mode coupling theory (MCT) analysis and computer simulations. The study is carried out for various interaction potentials. For the first time, using MCT, it is shown that only for strongly attractive interaction potential with allowing interpenetration between the solute-solvent pair the diffusion exhibits a non-monotonic solute size dependence which has earlier been reported in simulation studies [P. K. Ghorai and S. Yashonath, J. Phys. Chem. B 109, 5824-5835 (2005)]. For weak attractive and repulsive potential the solute size dependence of diffusion shows monotonic behaviour. It is also found that for systems where the interaction potential does not allow solute-solvent interpenetration, the solute cannot explore the neck of the solvent cage. Thus these systems even with strong attractive interaction will never show any non-monotonic size dependence of diffusion. This non-monotonic size dependence of diffusion has earlier been connected to levitation effect [S. Yashonath and P. Santikary, J. Phys. Chem. 98, 6368 (1994)]. We also show that although levitation is a dynamic phenomena, the effect of levitation can be obtained in the static radial distribution function. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4796232]</p>1 aNandi, Manoj, Kumar1 aBanerjee, Atreyee1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/non-monotonic-size-dependence-diffusion-and-levitation-effect-mode-coupling-theory-001546nas a2200181   4500008004100000022001400041245012900055210006900184260007900253300001100332490000800343520078600351100002201137700002501159700002101184700003401205856012501239       2014                        eng d  a0031-900700aRole of structure and entropy in determining differences in dynamics for glass formers with different interaction potentials0 aRole of structure and entropy in determining differences in dyna  aONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USAbAMER PHYSICAL SOCcNOV  a2257010 v1133 a<p>We present a study of two model liquids with different interaction potentials, exhibiting similar structure but significantly different dynamics at low temperatures. By evaluating the configurational entropy, we show that the differences in the dynamics of these systems can be understood in terms of their thermodynamic differences. Analyzing their structure, we demonstrate that differences in pair correlation functions between the two systems, through their contribution to the entropy, dominate the differences in their dynamics, and indeed overestimate the differences. Including the contribution of higher order structural correlations to the entropy leads to smaller estimates for the relaxation times, as well as smaller differences between the two studied systems.</p>1 aBanerjee, Atreyee1 aSengupta, Shiladitya1 aSastry, Srikanth1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/role-structure-and-entropy-determining-differences-dynamics-glass-formers-different-001826nas a2200193   4500008004100000022001400041245009300055210006900148260008700217300001100304490000800315520106800323100002401391700002201415700002501437700002101462700003401483856011501517       2015                        eng d  a0021-960600aUnraveling the success and failure of mode coupling theory from consideration of entropy0 aUnraveling the success and failure of mode coupling theory from   a1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScNOV  a1745040 v1433 a<p>We analyze the dynamics of model supercooled liquids in a temperature regime where predictions of mode coupling theory (MCT) are known to be valid qualitatively. In this regime, the Adam-Gibbs (AG) relation, based on an activation picture of dynamics, also describes the dynamics satisfactorily, and we explore the mutual consistency and interrelation of these descriptions. Although entropy and dynamics are related via phenomenological theories, the connection between MCT and entropy has not been argued for. In this work, we explore this connection and provide a microscopic derivation of the phenomenological Rosenfeld theory. At low temperatures, the overlap between the MCT power law regime and AG relation implies that the AG relation predicts an avoided divergence at T-c, the origin of which can be related to the vanishing of pair configurational entropy, which we find occurring at the same temperature. We also show that the residual multiparticle entropy plays an important role in describing the relaxation time. (C) 2015 AIP Publishing LLC.</p>1 aNandi, Manoj, Kumar1 aBanerjee, Atreyee1 aSengupta, Shiladitya1 aSastry, Srikanth1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/unraveling-success-and-failure-mode-coupling-theory-consideration-entropy-102652nas a2200181   4500008004100000022001400041245010500055210006900160260008700229300002700316490000800343520189300351100002502244700002202269700002302291700003402314856012202348       2016                        eng d  a0021-960600aComposition dependence of the glass forming ability in binary mixtures: the role of demixing entropy0 aComposition dependence of the glass forming ability in binary mi  a1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScJUL  aArticle Number: 0345030 v1453 a<p>We present a comparative study of the glass forming ability of binary systems with varying composition, where the systems have similar global crystalline structure (CsCl+fcc). Biased Monte Carlo simulations using umbrella sampling technique show that the free energy cost to create a CsCl nucleus increases as the composition of the smaller particles is decreased. We find that systems with comparatively lower free energy cost to form CsCl nucleus exhibit more pronounced pre-crystalline demixing near the liquid/crystal interface. The structural frustration between the CsCl and fcc crystal demands this demixing. We show that closer to the equimolar mixture, the entropic penalty for demixing is lower and a glass forming system may crystallize when seeded with a nucleus. This entropic penalty as a function of composition shows a non-monotonic behaviour with a maximum at a composition similar to the well known Kob-Anderson (KA) model. Although the KA model shows the maximum entropic penalty and thus maximum frustration against CsCl formation, it also shows a strong tendency towards crystallization into fcc lattice of the larger ``A'' particles which can be explained from the study of the energetics. Thus for systems closer to the equimolar mixture although it is the requirement of demixing which provides their stability against crystallization, for KA model it is not demixing but slow dynamics and the presence of the ``B'' particles make it a good glass former. The locally favoured structure around ``B'' particles is quite similar to the CsCl structure and the incompatibility of CsCl and fcc hinders the fcc structure growth in the KA model. Although the glass forming binary systems studied here are quite similar, differing only in composition, we find that their glass forming ability cannot be attributed to a single phenomenon. Published by AIP Publishing.</p>1 aNandi, Ujjwal, Kumar1 aBanerjee, Atreyee1 aChakrabarty, Suman1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/composition-dependence-glass-forming-ability-binary-mixtures-role-demixing-entropy02079nas a2200181   4500008004100000022001400041245012600055210006900181260008700250300002700337490000800364520129300372100002201665700002401687700002101711700003401732856013101766       2016                        eng d  a0021-960600aEffect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities0 aEffect of total and pair configurational entropy in determining   a1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScJUL  aArticle Number: 0345020 v1453 a<p>In this paper, we present a study of supercooled liquids interacting with the Lennard Jones potential and the corresponding purely repulsive (Weeks-Chandler-Andersen) potential, over a range of densities and temperatures, in order to understand the origin of their different dynamics in spite of their structures being similar. Using the configurational entropy as the thermodynamic marker via the Adam Gibbs relation, we show that the difference in the dynamics of these two systems at low temperatures can be explained from thermodynamics. At higher densities both the thermodynamical and dynamical difference between these model systems decrease, which is quantitatively demonstrated in this paper by calculating different parameters. The study also reveals the origin of the difference in pair entropy despite the similarity in the structure. Although the maximum difference in structure is obtained in the partial radial distribution function of the B type of particles, the rdf of AA pairs and AB pairs gives rise to the differences in the entropy and dynamics. This work supports the observation made in an earlier study [A. Banerjee et al., Phys. Rev. Lett. 113, 225701 (2014)] and shows that they are generic in nature, independent of density. Published by AIP Publishing.</p>1 aBanerjee, Atreyee1 aNandi, Manoj, Kumar1 aSastry, Srikanth1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/effect-total-and-pair-configurational-entropy-determining-dynamics-supercooled-liquids-over01288nas a2200169   4500008004100000245008600041210006900127260000800196300002700204490000800231520067600239100002200915700002400937700002100961700003400982856010201016       2017                        eng d00aDetermination of onset temperature from the entropy for fragile to strong liquids0 aDetermination of onset temperature from the entropy for fragile   cJUL  aArticle Number: 0245040 v1473 a<p>In this paper, we establish a connection between the onset temperature of glassy dynamics with the change in the entropy for a wide range of model systems. We identify the crossing temperature of pair and excess entropies as the onset temperature. Below the onset temperature, the residual multiparticle entropy, the difference between excess and pair entropies, becomes positive. The positive entropy can be viewed as equivalent to the larger phase space exploration of the system. The new method of onset temperature prediction from entropy is less ambiguous, as it does not depend on any fitting parameter like the existing methods. Published by AIP Publishing.</p>1 aBanerjee, Atreyee1 aNandi, Manoj, Kumar1 aSastry, Srikanth1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/determination-onset-temperature-entropy-fragile-strong-liquids01589nas a2200157   4500008004100000245010500041210006900146260000800215490000800223520097600231100002401207700002201231700002201253700003401275856012201309       2017                        eng d00a Role of the pair correlation function in the dynamical transition predicted by mode coupling theory0 aRole of the pair correlation function in the dynamical transitio  cDEC0 v1193 aIn a recent study, we have found that for a large number of systems the configurational entropy at the pair level S-c2, which is primarily determined by the pair correlation function, vanishes at the dynamical transition temperature T-c. Thus, it appears that the information of the transition temperature is embedded in the structure of the liquid. In order to investigate this, we describe the dynamics of the system at the mean field level and, using the concepts of the dynamical density functional theory, show that the dynamical transition temperature depends only on the pair correlation function. Thus, this theory is similar in spirit to the microscopic mode coupling theory (MCT). However, unlike microscopic MCT, which predicts a very high transition temperature, the present theory predicts a transition temperature that is similar to T-c. This implies that the information of the dynamical transition temperature is embedded in the pair correlation function.1 aNandi, Manoj, Kumar1 aBanerjee, Atreyee1 aDasgupta, Chandan1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/role-pair-correlation-function-dynamical-transition-predicted-mode-coupling-theory01759nas a2200157   4500008004100000245012200041210006900163260000800232300001200240490000800252520112900260100002201389700002401411700003401435856013201469       2017                        eng d00aValidity of the Rosenfeld relationship: a comparative study of the network forming NTW model and other simple liquids0 aValidity of the Rosenfeld relationship a comparative study of th  cJUL  a793-8000 v1293 aIn this paper we explore the validity of the Rosenfeld and the Dzugutov relation for the Lennard-Jones (LJ) system, its repulsive counterpart, the WCA system and a network forming liquid, the NTW model. We find that for all the systems both the relations are valid at high temperature regime with an universal exponent close to 0.8. Similar to that observed for the simple liquids, the LJ and the WCA systems show a breakdown of the scaling laws at the low temperature regime. However for the NTW model, which is a simple liquid, these scaling laws are valid even at lower temperature regime similar to that found for ionic melts. Thus we find that the NTW model has mixed characteristics of simple liquids and ionic melts. Our study further reveals a quantitative relationship between the Rosenfeld and the Arrhenius relations. For strong liquids, the validity of the Rosenfeld relation in the low temperature regime is connected to it following the Arrhenius behaviour in that regime. Finally we explore the role of pair entropy and residual multiparticle entropy in the dynamics as a function of fragility of the systems.1 aBanerjee, Atreyee1 aNandi, Manoj, Kumar1 aBhattacharyya, Sarika, Maitra  uhttps://library.ncl.res.in/content/validity-rosenfeld-relationship-comparative-study-network-forming-ntw-model-and-other-simple