Search Our Scientific Publications & Authors

Soft Matter 2022 May 20. Epub 2022 May 20.

Université de Lyon, Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, 69622 Villeurbanne, France.

Soft or rigid particles, suspended in a liquid melt, interact with an advancing solidification front in various industrial and natural processes, such as fabrication of particle-reinforced-composites, growth of crystals, cryopreservation, frost heave, and growth of sea ice. The particle dynamics relative to the front determine the microstructure as well as the functional properties of the solidified material. Previous studies have extensively investigated the interaction of foreign objects with a moving solid-liquid interface in pure melts while in most real-life systems, solutes or surface active impurities are almost always present. Read More

J Chem Theory Comput 2022 May 16. Epub 2022 May 16.

LCT, UMR 7616 CNRS, Sorbonne Université, 75005 Paris, France.

We present the extension of the Sum of Interactions Between Fragments Computed (SIBFA) many-body polarizable force field to condensed-phase molecular dynamics (MD) simulations. The quantum-inspired SIBFA procedure is grounded on simplified integrals obtained from localized molecular orbital theory and achieves full separability of its intermolecular potential. It embodies long-range multipolar electrostatics (up to quadrupole) coupled to a short-range penetration correction (up to charge-quadrupole), exchange repulsion, many-body polarization, many-body charge transfer/delocalization, exchange dispersion, and dispersion (up to C). Read More

Molecules 2022 Apr 16;27(8). Epub 2022 Apr 16.

CQC-IMS, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal.

Computational simulation of colloidal systems make use of empirical interaction potentials that are founded in well-established theory. In this work, we have performed parallel tempering Monte Carlo (PTMC) simulations to calculate heat capacity and to assess structural transitions, which may occur in charged colloidal clusters whose effective interactions are described by a sum of pair potentials with attractive short-range and repulsive long-range components. Previous studies on these systems have shown that the global minimum structure varies from spherical-type shapes for small-size clusters to Bernal spiral and "beaded-necklace" shapes at intermediate and larger sizes, respectively. Read More

J Phys Condens Matter 2022 Apr 20;34(25). Epub 2022 Apr 20.

UGC DAE Consortium for Scientific Research, Indore 452001, India.

Ferromagnetic insulators (FM-Is) are the materials of interest for the new generation quantum electronic applications. Here, we have investigated the physical observables depicting FM-I ground states in epitaxial SmNiMnO(SNMO) double perovskite thin films fabricated under different conditions to realize the different level of Ni/Mn anti-site disorders (ASDs). The presence of ASDs immensely influence the characteristic magnetic and anisotropy behaviors in SNMO system by introducing short scale antiferromagnetic interactions in predominant long range FM ordered host matrix. Read More

J Phys Condens Matter 2022 Apr 13;34(24). Epub 2022 Apr 13.

Polymer Engineering and Colloid Science Lab, Department of Chemical Engineering, Indian Institute of Technology Madras, Chennai-600036, India.

Colloidal particles interacting via short-range attraction and long-range repulsion are known to stabilize finite-sized clusters under equilibrium conditions. In this work, the effect of self-propulsion speed (activity) and rotational diffusivity () on the phase behavior of such particles is investigated using Brownian dynamics simulations. The system exhibits rich phase behavior consisting of clusters of different kinds. Read More