Theoretical Sciences Unit (TSU): Recent submissions

  • Transition Metal Embedded Two-Dimensional C3N4-Graphene Nanocomposite: A Multifunctional Material 
    Ghosh, Dibyajyoti; Periyasamy, Ganga; Pati, Swapan Kumar (American Chemical Society, 2014)
    The lack of intrinsic spin polarization in graphene as well as in its several composites limits their usage as suitable spintronic material. Using long-range dispersion corrected density functional theory, we explore the ...
  • Phase separation of fluids in porous media: A molecular dynamics study 
    Ahmad, Shaista; Puri, Sanjay; Das, Subir Kumar (American Physical Society, 2014)
    We present comprehensive molecular dynamics results for phase-separation kinetics of fluids in a porous medium. This system is modeled by a symmetric Lennard-Jones fluid mixture with a quenched random field. The presence ...
  • Aging in ferromagnetic ordering: full decay and finite-size scaling of autocorrelation 
    Midya, Jiarul; Majumder, Suman; Das, Subir Kumar (IoP Publishing Ltd, 2014)
    Nonequilibrium dynamics in Ising and Ginzburg-Landau models were studied for a nonconserved order parameter that mimics ordering in ferromagnets. The focus was on the understanding of the decay of the two time (t, tw; t > ...
  • Dynamics of clustering in freely cooling granular fluid 
    Paul, Subhajit; Das, Subir Kumar (Epl Association, European Physical Society, 2014)
    Via the event-driven molecular-dynamics simulations, we have studied the structure and dynamics in a model granular fluid of hard discs in space dimension d = 2. Inelastic collisions among these discs lead to clustering, ...
  • Finite-size scaling study of shear viscosity anomaly at liquid-liquid criticality 
    Roy, Sutapa; Das, Subir Kumar (American Institute of Physics, 2014)
    We study the equilibrium dynamics of a symmetrical binary Lennard-Jones fluid mixture near its consolute criticality. Molecular dynamics simulation results for the shear viscosity,., from a micro-canonical ensemble are ...
  • Phase Behavior of Active Swimmers in Depletants: Molecular Dynamics and Integral Equation Theory 
    Das, Subir Kumar; Egorov, Sergei A.; Trefz, Benjamin; Virnau, Peter; Binder, Kurt (American Physical Society, 2014)
    We study the structure and phase behavior of a binary mixture where one of the components is self-propelling in nature. The interparticle interactions in the system are taken from the Asakura-Oosawa model for colloid-polymer ...
  • Encoding of Memory in Sheared Amorphous Solids 
    Fiocco, Davide; Foffi, Giuseppe; Sastry, Srikanth (American Physical Society, 2014)
    We show that memory can be encoded in a model amorphous solid subjected to athermal oscillatory shear deformations, and in an analogous spin model with disordered interactions, sharing the feature of a deformable energy ...
  • Aggregation dynamics, structure, and mechanical properties of bigels 
    Di Michele, L.; Fiocco, D.; Varrato, F.; Sastry, Srikanth; Eiser, E.; Foffi, G. (Royal Society of Chemistry, 2014)
    Recently we have introduced bigels, inter-penetrating gels made of two different colloidal species. Even if particles with simple short-range isotropic potential are employed, the selective interactions enable the tunability ...
  • Free volume distribution of nearly jammed hard sphere packings 
    Maiti, Moumita; Sastry, Srikanth (American Institute of Physics, 2014)
    We calculate the free volume distributions of nearly jammed packings of monodisperse and bidisperse hard sphere configurations. These distributions differ qualitatively from those of the fluid, displaying a power law tail ...
  • Nesting of thermodynamic, structural, and dynamic anomalies in liquid silicon 
    Vasisht, Vishwas V.; Mathew, John; Sengupta, Shiladitya; Sastry, Srikanth (American Institute of Physics, 2014)
    Anomalous behaviour in density, diffusivity, and structural order is investigated for silicon modeled by the Stillinger-Weber potential by performing molecular dynamics simulations. As previously reported in the case of ...
  • Diffusivity anomaly in modified Stillinger-Weber liquids 
    Sengupta, Shiladitya; Vasisht, Vishwas V.; Sastry, Srikanth (American Institute of Physics, 2014)
    By modifying the tetrahedrality (the strength of the three body interactions) in the well-known Stillinger-Weber model for silicon, we study the diffusivity of a series of model liquids as a function of tetrahedrality and ...
  • Role of Structure and Entropy in Determining Differences in Dynamics for Glass Formers with Different Interaction Potentials 
    Banerjee, Atreyee; Sengupta, Shiladitya; Sastry, Srikanth; Bhattacharyya, Sarika Maitra (American Physical Society, 2014)
    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 ...
  • Purifying Selection, Drift, and Reversible Mutation with Arbitrarily High Mutation Rates 
    Charlesworth, Brian; Jain, Kavita (Genetics Society Americanica, 2014)
    Some species exhibit very high levels of DNA sequence variability; there is also evidence for the existence of heritable epigenetic variants that experience state changes at a much higher rate than sequence variants. In ...
  • Two-point correlation function of an exclusion process with hole-dependent rates 
    Priyanka; Ayyer, Arvind; Jain, Kavita (American Physical Society, 2014)
    We consider an exclusion process on a ring in which a particle hops to an empty neighboring site with a rate that depends on the number of vacancies n in front of it. In the steady state, using the well-known mapping of ...
  • Adaptive walks and distribution of beneficial fitness effects 
    Seetharaman, Sarada; Jain, Kavita (Wiley-Blackwell, 2014)
    We study the adaptation dynamics of a maladapted asexual population on rugged fitness landscapes with many local fitness peaks. The distribution of beneficial fitness effects is assumed to belong to one of the three extreme ...
  • Length of adaptive walk on uncorrelated and correlated fitness landscapes 
    Seetharaman, Sarada; Jain, Kavita (American Physical Society, 2014)
    We consider the adaptation dynamics of an asexual population that walks uphill on a rugged fitness landscape which is endowed with a large number of local fitness peaks. We work in a parameter regime where only those mutants ...
  • A probe for ratiometric near-infrared fluorescence and colorimetric hydrogen sulfide detection and imaging in live cells 
    Maity, Debabrata; Raj, Anand; Samanta, Pralok K.; Karthigeyan, D.; Kundu, Tapas Kumar; Pati, Swapan Kumar; Govindaraju, T. (Royal Society of Chemistry, 2014)
    A ratiometric, near-infrared (NIR), fluorescence and colorimetric probe DNPOCy for hydrogen sulfide (H2S) has been developed. The chemical basis for the operation of the probe is thiolysis of a dinitrophenyl ether, which ...
  • A hexanuclear Cu(I) cluster supported by cuprophilic interaction: effects of aromatics on luminescence properties 
    Chakraborty, Anindita; Ramachandran, Krishna Kumar; Yamijala, Sharma S. R. K. C.; Pati, Swapan Kumar; Maji, Tapas Kumar (Royal Society of Chemistry, 2014)
    A hexanuclear Cu(I) cluster {Cu-3(L)(2)}(2) (1) based on a novel tripodal linker (L) has been synthesized. 1 shows intense emission (lambda(max) 560 nm) with lifetime <tau > = 224 ms and quantum yield = 27.6%. The emission ...
  • Extraordinary attributes of 2-dimensional MoS2 nanosheets 
    Rao, C. N. R.; Maitra, Urmimala; Waghmare, Umesh V. (Elsevier Science Bv, 2014)
    The discovery of the amazing properties of graphene has stimulated exploration of single- and few-layer structures of layered inorganic materials. Of all the inorganic 2D nanosheet structures, those of MoS2 have attracted ...
  • Thermal Expansion, Anharmonicity and Temperature-Dependent Raman Spectra of Single- and Few-Layer MoSe2 and WSe2 
    Late, Dattatray J.; Shirodkar, Sharmila N.; Waghmare, Umesh V.; Dravid, Vinayak P.; Rao, C. N. R. (Wiley-V C H Verlag Gmbh, 2014)
    We report the temperature-dependent Raman spectra of single-and few-layer MoSe2 and WSe2 in the range 77-700 K. We observed linear variation in the peak positions and widths of the bands arising from contributions of ...

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