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Two-dimensional (2D) particulate aggregates formed due to competing interactions exhibit a range of non-equilibrium steady state morphologies from finite-size compact crystalline structures to non-compact string-like conformations. We…
Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…
Amorphous solids are mechanically rigid while possessing a disordered structure similar to that of dense liquids. Recent research indicates that dynamical heterogeneity, spatio-temporal fluctuations in local dynamical behavior, might help…
All phase transitions can be categorised into two different types: continuous and discontinuous phase transitions. Discontinuous phase transitions are normally accompanied with significant structural changes, and nearly all of them have the…
Dynamical heterogeneity (DH) in non-equilibrium systems is a topic of profound interest yet an open question. In a model system of constantly driven oppositely charged binary colloidal suspension, we explore DH in a model lane-forming…
The crystalline structure of minerals due to the highly ordered assembly of its constituent atoms, ions or molecules confers a considerable hardness and brittleness to the materials. As a result, they are generally subject to fracture. Here…
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
The heterogeneous character of the Johari-Goldstein (JG) relaxation is evidenced by molecular-dynamics simulation of a model polymer system. A double-peaked evolution of dynamic heterogeneity (DH), with maxima located at JG and structural…
We investigate the driven states of a two-dimensional crystal whose ground state can be tuned through a square-triangular transition. The depinning of such a system from a quenched random background potential occurs via a complex sequence…
Dislocation pileups directly impact the material properties of crystalline solids through the arrangement and collective motion of interacting dislocations. We study the statistical mechanics of these ordered defect structures embedded in…
In this work we study the tertiary structure of ionic surfactants when the pH in the system is modified using electrostatic dissipative particle dynamics simulations (DPD). The dependence with pH and kind of surfactant is presented. Our…
We study dynamical phase transitions in a model supercooled liquid. These transitions occur in ensembles of trajectories that are biased towards low (or high) dynamical activity. We compare two different measures of activity that were…
Understanding the phase transformation pathways (PTPs) and microstructural evolution in multi-phase HEAs will aid alloy and process designs to tailor the microstructures for specific engineering applications. In this work, we study…
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts. The temperature dependence of these relaxation processes…
We study the effect of temperature up to 1000K on the structure of dense molecular para-hydrogen and ortho-deuterium, using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered…
A study is presented of the structural changes occurring as a function of the annealing conditions in hydrogenated amorphous Si/Ge multilayers prepared by sputtering. Annealing changes the structure of the as-deposited multilayer except for…
The existence of heterogeneity in the dynamics of supercooled liquids is believed to be one of the hallmarks of the glass transition. Intense research has been carried out in the past to understand the origin of this heterogeneity in…
Various mechanisms have been proposed for hydrogen embrittlement, but the causation of hydrogen-induced material degradation has remained unclear. This work shows hydrogen embrittlement due to phase instability (decomposition). In-situ…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…