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Although the reverse non-equilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Crystallization kinetics has features that are universal and independent of the type of crystallized system. The possibility of using scaling relations to describe the temperature dependences of the surface self-diffusion coefficient $D_s$,…
Using molecular dynamics computer simulations we investigate the dependence of bulk properties of a Lennard-Jones glass on the cooling rate with which the glass was produced. By studying the clusters formed by the nearest neighbor shells of…
A comparative study of the dynamics of inherent structures at low temperatures is performed on different models of glass formers: a three dimensional Lennard-Jones binary mixture (LJBM), facilitated spin models (either symmetrically…
The slow non-equilibrium dynamics of the Edwards-Anderson spin glass model on a hierarchical lattice is studied by means of a coarse-grained description based on renormalization concepts. We evaluate the isothermal aging properties and show…
Dynamical quantities such as the diffusion coefficient and relaxation times for some glass-formers may depend on density and temperature through a specific combination, rather than independently, allowing the representation of data over…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
By means of molecular dynamics simulations we examine the aging process of a strong glass former, a silica melt modeled by the BKS potential. The system is quenched from a temperature above to one below the critical temperature, and the…
The influence of cyclic loading and glass stability on structural relaxation and yielding transition in amorphous alloys was investigated using molecular dynamics simulations. We considered a binary mixture cooled deep into the glass phase…
Glasses produced via physical vapor deposition can display greater kinetic stability and lower enthalpy than glasses prepared by liquid cooling. While the reduced enthalpy has often been used as a measure of the stability, it is not obvious…
The theory developed in our previous papers is applied in this paper to investigate the dependence of slowing down of dynamics of glass-forming liquids on the attractive and repulsive parts of intermolecular interactions. Through an…
Localization of flux lines to splayed columnar pins is studied. A sine-Gordon type renormalization group study reveals the existence of a Splay glass phase and yields an analytic form for the transition temperature into the glass phase. As…
We present a mathematical description of amorphous solid deformation and plasticity by extending the concept of instantaneous normal modes (INMs) to deformed systems, which allows us to retain the effect of strain on the vibrational density…
Recently the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into ${\rm MgZn_2}$ phase crystals in lengthy Molecular Dynamics simulations. We present Molecular Dynamics simulations of a modified Kob-Andersen…
The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…
By considering the low-frequency vibrational modes of amorphous solids, Manning and Liu [Phys. Rev. Lett. 107, 108302 (2011)] showed that a population of "soft spots" can be identified that are intimately related to plasticity at zero…
Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…
We compute the thermodynamic properties of the glass phase in a binary mixture of soft spheres. Our approach is a generalization to mixtures of the replica strategy, recently proposed by Mezard and Parisi, providing a first principle…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…