Structure, thermodynamics and diffusion in asymmetric binary mixtures: a molecular dynamics simulation study

Padidela, Uday Kumar; Khanna, Tarun; Behera, Raghu Nath

doi:10.1080/00319104.2017.1407932

Cited by 6 publications

(3 citation statements)

References 49 publications

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“…From the total simulation time of 20.4 ns, properties were calculated from the last 10.4 ns with the integration steps of at most 300 steps (1.8 ps). This MD program package we use has been successfully applied in the past [43] to calculate the equilibrium properties and diffusion coefficients for asymmetric electrolytes.…”

Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulation Study of Colloidal Suspensions under Confinement

Kumar¹,

Behera²

2018

Asian J. Chem.

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Colloidal suspensions are abundant in our day to day experience and used in numerous applications in chemical, mechanical, pharmaceutical, food industries, etc. [1-4]. Colloids have been found useful in composing "intelligent materials" as they can be both prepared and characterized in a controlled way [5], e.g. the effective interaction between the colloidal particles can be tailored by changing the system parameters [6]. Besides having considerable technological importance, colloidal suspensions are playing an increasingly important role as model systems to study, in real space, a variety of phenomena in condensed matter physics [7,8]. The colloidal suspensions under confinement can have interesting properties [9]. When the confining length (the distance between opposing boundaries) becomes comparable to the intrinsic length scale of the colloid particle, the confined suspension can behave quite differently from an identical suspension in the bulk [10-14]. Narrow confinement tends to lower the particle entropy and induces microscopic ordering of colloids into layers parallel to the confining walls [15]. This ordering is usually characterized by the density profile ρ(z) across the confining walls. This density profile gives the distribution of particles across the walls and depends on the particleparticle and particle-wall interactions. The effects of confinement on structural and dynamics properties of colloids have

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Section: Methodsmentioning

confidence: 99%

Molecular Dynamics Simulation Study of Colloidal Suspensions under Confinement

Kumar¹,

Behera²

2018

Asian J. Chem.

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“…The investigated phases for this study are τ4-Al3FeSi2 and τ12-Al3Fe2Si phases at ambient conditions. Among the principal factors influencing the amplitude and kinetics of precipitation are atomic structure, thermodynamics and atomic diffusion [12]. As a result, the created system is of considerable atomic proportions.…”

Section: Aluminum-iron-silicon (Al-fe-si) Phasesmentioning

confidence: 99%

Atomistic Investigation Using Molecular Dynamics Simulation of τ4-Al3FeSi2 and τ12-Al3Fe2Si Phases under Tensile Deformation

Taoufiki

Chabba

Dafir

et al. 2022

JERA

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Aluminum-Iron-Silicon (Al-Fe-Si) alloys are extremely applied in many specific industries, such as aerospace and automobiles. Their atomic concentration influences the mechanical behavior of the investigated τ4-Al3Fe2Si and τ12-Al3FeSi2 phases. The uniaxial-tensile deformation is used to compare their structural evolution under the same conditions.Atomic displacement and mechanical behavior have an interest in the elastic and plastic areas. Stress-Strain responses and Radial Distribution Function (RDF) are required. Further, atomic simulations using molecular dynamics demonstrate the change occurs. Its process is carried out at a strain rate of 21×1010 s-1 using the NPT (isothermal-isobaric) with roughly 20 700 atoms at a pressure of 105 Pa. Furthermore, using a Nosée Hoover thermostat at the temperature of 300 k is decisive.The Modified Embedded Atoms Method (MEAM) is the applied potential between Al, Fe, and Si atoms. The elastic modulus and single pair atomic correlation before and after straining are increased by this method. The atomic correlations are shown in short- and long-range order and the τ12-Al3Fe2Si phase illustrates stronger properties compared to τ4-Al3Fe2Si phase. Our results underscore an important variation associated with the change of iron and silicon concentration. More specifics are covered in the selection paper.

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“…So, MD simulations are preferable for those systems. MD simulation brings greater insights to the understanding of the microscopic structure and intermolecular interactions, [30][31][32][33][34] particularly for hydrogen bonded (HB) systems where the simulation trajectory is used to calculate the number of HBs and the distribution of hydrogen bonds life-times. [35] Galicia et al, [36] investigated the microscopic structure of the methanol-water mixture using MD simulations and showed that methanol and water molecules prefer water as the HB neighbour.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding in 1‐Propanol‐Ethanol Binary Mixture: Experimental and Modeling Approaches

Swathi

Abdulkareem

Kartha³

et al. 2022

ChemistrySelect

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Hydrogen bonds between the constituent molecules determine the physical properties of binary liquids. In this work, we explore the nature of hydrogen bonding in ethanol‐propanol system through experimental and computational techniques. The refractive index, dielectric spectroscopy and infrared spectroscopy along with molecular dynamic simulations of 1‐propanol‐ethanol binary system over the entire concentration range are reported here. The excess static permittivity and excess relaxation time shows the evidence of hydrogen bonded multimer structures. The deconvoluted OH peaks from IR spectra indicate the presence of trimers, tetramers and pentamers. The linear decrease in refractive index indicates the absence of caged structures. Molecular Dynamics simulations confirm the presence of the multimers and the absence of caged structures. Radial distribution function shows the binary mixtures exhibit no structural change throughout the concentration range. We also examine the H‐bonding networks present in these systems via graph theoretic analysis.

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Structure, thermodynamics and diffusion in asymmetric binary mixtures: a molecular dynamics simulation study

Cited by 6 publications

References 49 publications

Molecular Dynamics Simulation Study of Colloidal Suspensions under Confinement

Molecular Dynamics Simulation Study of Colloidal Suspensions under Confinement

Atomistic Investigation Using Molecular Dynamics Simulation of τ<sub>4</sub>-Al<sub>3</sub>FeSi<sub>2</sub> and τ<sub>12</sub>-Al<sub>3</sub>Fe<sub>2</sub>Si Phases under Tensile Deformation

Hydrogen Bonding in 1‐Propanol‐Ethanol Binary Mixture: Experimental and Modeling Approaches

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