Faculty Publications

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Publications by NITK Faculty

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    Electronic band structure and photoemission spectra of graphene on silicon substrate
    (SPIE spie@spie.org, 2014) Javvaji, B.; Ravikumar, A.; Shenoy, B.M.; Roy Mahapatra, D.; Rahman, M.R.; Hegde, G.M.
    Synergizing graphene on silicon based nanostructures is pivotal in advancing nano-electronic device technology. A combination of molecular dynamics and density functional theory has been used to predict the electronic energy band structure and photo-emission spectrum for graphene-Si system with silicon as a substrate for graphene. The equilibrium geometry of the system after energy minimization is obtained from molecular dynamics simulations. For the stable geometry obtained, density functional theory calculations are employed to determine the energy band structure and dielectric constant of the system. Further the work function of the system which is a direct consequence of photoemission spectrum is calculated from the energy band structure using random phase approximations. © 2014 SPIE.
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    A review of multi-scale modelling of concrete deterioration: Fundamentals, techniques and perspectives
    (Elsevier Ltd, 2023) Barbhuiya, S.; Jivkov, A.; Das, B.B.
    The properties of concrete are degraded during service by coupled physical and chemical processes that operate at several length scales, and the prediction of its performance in engineering structures requires multi-physics, multi-scale modelling approaches. The aim of this paper is to provide a comprehensive overview of the current modelling techniques for analysis of concrete deterioration. The paper covers the fundamentals of modelling at several length scales, as well as the bridging/transition between scales, and the numerical methods based on continuum and discrete formulations appropriate to different scales. Considered are the key chemical and physical deterioration processes of carbonation, chloride ingress, freeze–thaw damage, and abrasion. The paper also reviews the validation and verification of multi-scale models and discusses future trends such as data science integration and sustainable concrete design. It is expected that the information presented here will be a valuable resource for researchers and practitioners in the field, highlighting advancements and stimulating future research in multi-scale modelling of concrete deterioration. © 2023 Elsevier Ltd
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    Molecular dynamics investigation of dipeptide - Transition metal salts in aqueous solutions
    (American Chemical Society service@acs.org, 2010) Santosh, M.S.; Lyubartsev, A.; Mirzoev, A.; Bhat, D.K.
    Molecular dynamics (MD) simulations of glycylglycine dipeptide with transition metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) in aqueous solutions have been carried out to get an insight into the solvation structure, intermolecular interactions, and salt effects in these systems. The solvation structure and hydrogen bonding were described in terms of radial distribution function (RDF) and spatial distribution function (SDF). The dynamical properties of the solvation structure were also analyzed in terms of diffusion and residence times. The simulation results show the presence of a well-defined first hydration shell around the dipeptide, with water molecules forming hydrogen bonds to the polar groups of the dipeptide. This shell is, however, affected by the strong electric field of divalent metal ions, which at higher ion concentrations lead to the shift in the dipeptide-water RDFs. Higher salt concentrations lead also to increased residence times and slower diffusion rates. In general, smaller ions (Cu2+, Zn2+) demonstrate stronger binding to dipeptide than the larger ones (Fe2+, Mn 2+). Simulations do not show any stronger association of peptide molecules indicating their dissolution in water. The above results may be of potential interest to future researchers on these molecular interactions. © 2010 American Chemical Society.
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    Solute-solvent interactions in aqueous glycylglycine-CuCl2 solutions: Acoustical and molecular dynamics perspective
    (2011) Santosh, M.S.; Lyubartsev, A.; Mirzoev, A.; Bhat, D.K.
    Acoustical and molecular dynamics studies were carried out to understand the various interactions present in glycylglycine-CuCl2 aqueous solutions. Amongst these interactions, hydrogen bonding and solute-solvent interactions have been highlighted in this study. The radial distribution function (RDF) was used to investigate solution structure and hydration parameters. Binding of Cu2+ with various polar peptide atoms reveals the nature and degree of binding. The formation of complex clusters between glycylglycine and water molecules increases the relaxation time. The first hydration shell considerably influences the structure of the second shell, facilitating the formation of an ordered hydrogen bonded network. Both experimental and theoretical results have proved to be efficient in analyzing the behavior of molecules and to give a clear idea on molecular interactions in solutions. © 2011 Springer Science+Business Media, LLC.
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    Rouse mode analysis of chain relaxation in polymer nanocomposites
    (Royal Society of Chemistry, 2015) Kalathi, J.T.; Kumar, S.K.; Rubinstein, M.; Grest, G.S.
    Large-scale molecular dynamics simulations are used to study the internal relaxations of chains in nanoparticle (NP)/polymer composites. We examine the Rouse modes of the chains, a quantity that is closest in spirit to the self-intermediate scattering function, typically determined in an (incoherent) inelastic neutron scattering experiment. Our simulations show that for weakly interacting mixtures of NPs and polymers, the effective monomeric relaxation rates are faster than in a neat melt when the NPs are smaller than the entanglement mesh size. In this case, the NPs serve to reduce both the monomeric friction and the entanglements in the polymer melt, as in the case of a polymer-solvent system. However, for NPs larger than half the entanglement mesh size, the effective monomer relaxation is essentially unaffected for low NP concentrations. Even in this case, we observe a strong reduction in chain entanglements for larger NP loadings. Thus, the role of NPs is to always reduce the number of entanglements, with this effect only becoming pronounced for small NPs or for high concentrations of large NPs. Our studies of the relaxation of single chains resonate with recent neutron spin echo (NSE) experiments, which deduce a similar entanglement dilution effect. © 2015 The Royal Society of Chemistry.
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    Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride
    (Institute of Physics Publishing custserv@iop.org, 2015) Thomas, S.; Ajith, K.M.; Chandra, S.; Valsakumar, M.C.
    Structural and thermodynamical properties of monolayer pristine and defective boron nitride sheets (h-BN) have been investigated in a wide temperature range by carrying out atomistic simulations using a tuned Tersoff-type inter-atomic empirical potential. The temperature dependence of lattice parameter, radial distribution function, specific heat at constant volume, linear thermal expansion coefficient and the height correlation function of the thermally excited ripples on pristine as well as defective h-BN sheet have been investigated. Specific heat shows considerable increase beyond the Dulong-Petit limit at high temperatures, which is interpreted as a signature of strong anharmonicity present in h-BN. Analysis of the height fluctuations, ?h2?, shows that the bending rigidity and variance of height fluctuations are strongly temperature dependent and this is explained using the continuum theory of membranes. A detailed study of the height-height correlation function shows deviation from the prediction of harmonic theory of membranes as a consequence of the strong anharmonicity in h-BN. It is also seen that the variance of the height fluctuations increases with defect concentration. © 2015 IOP Publishing Ltd.
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    Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride
    (Institute of Physics Publishing helen.craven@iop.org, 2016) Thomas, S.; Ajith, K.M.; Valsakumar, M.C.
    Classical molecular dynamics simulations have been performed to analyze the elastic and mechanical properties of two-dimensional (2D) hexagonal boron nitride (h-BN) using a Tersoff-type interatomic empirical potential. We present a systematic study of h-BN for various system sizes. Young's modulus and Poisson's ratio are found to be anisotropic for finite sheets whereas they are isotropic for the infinite sheet. Both of them increase with system size in accordance with a power law. It is concluded from the computed values of elastic constants that h-BN sheets, finite or infinite, satisfy Born's criterion for mechanical stability. Due to the the strong in-plane sp2 bonds and the small mass of boron and nitrogen atoms, h-BN possesses high longitudinal and shear velocities. The variation of bending rigidity with system size is calculated using the Foppl-von Karman approach by coupling the in-plane bending and out-of-plane stretching modes of the 2D h-BN. © 2016 IOP Publishing Ltd.
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    Nanoparticle Motion in Entangled Melts of Linear and Nonconcatenated Ring Polymers
    (American Chemical Society service@acs.org, 2017) Ge, T.; Kalathi, J.T.; Halverson, J.D.; Grest, G.S.; Rubinstein, M.
    The motion of nanoparticles (NPs) in entangled melts of linear polymers and nonconcatenated ring polymers are compared by large-scale molecular dynamics simulations. The comparison provides a paradigm for the effects of polymer architecture on the dynamical coupling between NPs and polymers in nanocomposites. Strongly suppressed motion of NPs with diameter d larger than the entanglement spacing a is observed in a melt of linear polymers before the onset of Fickian NP diffusion. This strong suppression of NP motion occurs progressively as d exceeds a and is related to the hopping diffusion of NPs in the entanglement network. In contrast to the NP motion in linear polymers, the motion of NPs with d > a in ring polymers is not as strongly suppressed prior to Fickian diffusion. The diffusion coefficient D decreases with increasing d much slower in entangled rings than in entangled linear chains. NP motion in entangled nonconcatenated ring polymers is understood through a scaling analysis of the coupling between NP motion and the self-similar entangled dynamics of ring polymers. © 2017 American Chemical Society.
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    Empirical potential influence and effect of temperature on the mechanical properties of pristine and defective hexagonal boron nitride
    (Institute of Physics Publishing helen.craven@iop.org, 2017) Thomas, S.; Ajith, K.M.; Valsakumar, M.C.
    The major objective of this work is to present results of a classical molecular dynamics study to investigate the effect of changing the cut-off distance in the empirical potential on the stress-strain relation and also the temperature dependent Young's modulus of pristine and defective hexagonal boron nitride. As the temperature increases, the computed Young's modulus shows a significant decrease along both the armchair and zigzag directions. The computed Young's modulus shows a trend in keeping with the structural anisotropy of h-BN. The variation of Young's modulus with system size is elucidated. The observed mechanical strength of h-BN is significantly affected by the vacancy and Stone-Wales type defects. The computed room temperature Young's modulus of pristine h-BN is 755 GPa and 769 GPa respectively along the armchair and zigzag directions. The decrease of Young's modulus with increase in temperature has been analyzed and the results show that the system with zigzag edge shows a higher value of Young's modulus in comparison to that with armchair edge. As the temperature increases, the computed stiffness decreases and the system with zigzag edge possesses a higher value of stiffness as compared to the armchair counterpart and this behaviour is consistent with the variation of Young's modulus. The defect analysis shows that presence of vacancy type defects leads to a higher Young's modulus, in the studied range with different percentage of defect concentration, in comparison with Stone-Wales defect. The variations in the peak position of the computed radial distribution function reveals the changes in the structural features of systems with zigzag and armchair edges in the presence of applied stress. © 2017 IOP Publishing Ltd.
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    Stable configurations of graphene on silicon
    (Elsevier B.V., 2017) Javvaji, B.; Shenoy, B.M.; Roy Mahapatra, D.R.; Ravikumar, A.; Hegde, G.; Rizwan, M.R.
    Integration of graphene on silicon-based nanostructures is crucial in advancing graphene based nanoelectronic device technologies. The present paper provides a new insight on the combined effect of graphene structure and silicon (001) substrate on their two-dimensional anisotropic interface. Molecular dynamics simulations involving the sub-nanoscale interface reveal a most favourable set of temperature independent orientations of the monolayer graphene sheet with an angle of ?15° between its armchair direction and [010] axis of the silicon substrate. While computing the favorable stable orientations, both the translation and the rotational vibrations of graphene are included. The possible interactions between the graphene atoms and the silicon atoms are identified from their coordination. Graphene sheet shows maximum bonding density with bond length 0.195 nm and minimum bond energy when interfaced with silicon substrate at 15° orientation. Local deformation analysis reveals probability distribution with maximum strain levels of 0.134, 0.047 and 0.029 for 900 K, 300 K and 100 K, respectively in silicon surface for 15° oriented graphene whereas the maximum probable strain in graphene is about 0.041 irrespective of temperature. Silicon–silicon dimer formation is changed due to silicon–carbon bonding. These results may help further in band structure engineering of silicon–graphene lattice. © 2017 Elsevier B.V.