The mechanical properties of lignin, an aromatic heteropolymer constituting 20–30% plant biomass, are important to the fabrication and processing of lignin-based sustainable polymeric materials. In this study, atomistic simulations are performe...
Classical molecular dynamics (MD) simulations have been performed to investigate the effects of substitutions in the octahedral sheet (Mg for Al) and layer charge on an atomistic model of the montmorillonite edge. The edge models considered substitut...
A systematic simulation study was performed to investigate the interlayer interactions in a 1:1 layered phyllosilicate clay, kaolinite. Atomistic simulations with classical realistic force fields (INTERFACE and ClayFF) were used to examine the influe...
Point defects induced by doping rare earth elements (RE) (Nd and Er) into a magnesium oxide host were investigated via classical atomistic simulations utilising the General Utility Lattice Program (GULP). Formation and association energies were calcu...
This paper investigates the interaction of edge dislocations with voids in concentrated solid solution alloys (CSAs) using atomistic simulations. The simulation setup consists of edge dislocations with different periodicity lengths and a periodic arr...
Nanoscale biosensors, a highly promising technique in clinical analysis, can provide sensitive yet label-free detection of biomolecules. The spatial and chemical specificity of the surface coverage, the proper immobilization of the bioreceptor as wel...
Combining neutron scattering and fully atomistic molecular dynamics simulations allows unraveling structural and dynamical features of polymer melts at different length scales, mainly in the intermolecular and monomeric range. Here we present the met...
Lithium aluminate, LiAlO2, is a material that is presently being considered as a tritium breeder material in fusion reactors and coating material in Li-conducting electrodes. Here, we employ atomistic simulation techniques to show that the lowest ene...
In this study, molecular dynamics (MD) simulations of hydrated anion-exchange membranes (AEMs), comprised of poly(p-phenylene oxide) (PPO) polymers functionalized with quaternary ammonium cationic groups, were conducted using multiscale coupling betw...
Based on the framework of long-range empirical formulas, the interatomic potentials were constructed for the Ni-Nb-Mo (fcc-bcc-bcc) and Ni-Zr-Mo (fcc-hcp-bcc) ternary metal systems. Applying the constructed potentials, atomistic simulations were perf...
Polymer nanocomposites are characterized by heterogeneous mechanical behavior and performance, which is mainly controlled by the interaction between the nanofiller and the polymer matrix. Optimizing their material performance in engineering applicati...
The dynamics of polymer chains in the polymer/solid interphase region have been a point of debate in recent years. Its understanding is the first step towards the description and the prediction of the properties of a wide family of commercially used...
We analyze the internal structure and hydration properties of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligoelectrolyte multilayers at early stages of their layer-by-layer growth process. Our study is based on larg...
The dynamic characterization of guest molecules in the metal–organic frameworks (MOFs) can always provide the insightful and inspiring information to facilitate the synthetic design of MOF materials from the bottom-up design of perspective. Her...
The behavior of brucite over wide ranges of temperatures and pressures is of great interest for fundamental geochemistry and geophysics. Brucite layers and their octahedral Mg(OH)6 structural units constitute an important structural part of layered d...
Single-crystal Ni-base superalloys, consisting of a two-phase γ/ γ ′ microstructure, retain high strengths at elevated temperatures and are key materials for high temperature applications, like, e.g., turbine blades of aircraft engines. The la...
The technique of molecular statics (MS) simulation was employed to determine the crack growth resistance curve of Cu and Ni single crystals. Copper and Ni single crystal nanoplates with an edge crack subjected to a tensile displacement were simulated...
Molecular dynamics simulations of free-standing thin films of neat melts of polyethylene (PE) chains up to C150H302 and their binary mixtures with n-C13H28 are performed employing a united atom model. We estimate the surface tension values of PE melt...
This research paper studies the fracture and mechanical properties of rippled graphene containing dislocation dipoles. The atomistic simulation is performed to study the deformation behavior of pristine and defective wrinkled graphene. Graphene wrink...
Plasma-enhanced atomic layer deposition (PEALD) is a widely used, powerful layer-by-layer coating technology. Here, we present an atomistic simulation scheme for PEALD processes, combining the Monte Carlo deposition algorithm and structure relaxation...
Controlled production of defects in hexagonal boron nitride (h-BN) through ion irradiation has recently been demonstrated to be an effective tool for adding new functionalities to this material, such as single-photon generation, and for developing op...
Cyclic indentation is a technique used to characterize materials by indenting repeatedly on the same location. This technique allows information to be obtained on how the plastic material response changes under repeated loading. We explore the proces...
Sodium nickelate, NaNiO2, is a candidate cathode material for sodium ion batteries due to its high volumetric and gravimetric energy density. The use of atomistic simulation techniques allows the examination of the defect energetics, Na-ion diffusion...
Molecular insights into graphene-catalyst surface interactions can provide useful information for the efficient design of copper current collectors with graphitic anode interfaces. As graphene bending can affect the local electron density, it should...
In this work we theoretically explore the effect of dimensionality on the thermoelectric power factor of indium arsenide (InA) nanowires by coupling atomistic tight-binding calculations to the Linearized Boltzmann transport formalism. We consider nan...
Through atomistic simulations, this work investigated the permeability of hexagonal diamond nanochannels for NaCl solution. Compared with the multilayer graphene nanochannel (with a nominal channel height of 6.8 Å), the diamond nanochannel exhi...
In this study, atomistic simulations were carried out to study the difference in the adsorption process between two similar molecules, diazepam and oxazepam, on Na+-montmorillonite. Kinetic and XRD measurements showed a contrasting adsorption mechani...
Crystallization of all-aromatic heterocyclic polymers typically results in an improvement of their thermo-mechanical properties. Nucleation agents may be used to promote crystallization, and it is well known that the incorporation of nanoparticles, a...
The effect of surface chemistry on the adsorption characteristics of a fibronectin fragment (FNIII8–10) was investigated using fully atomistic molecular dynamics simulations. Model surfaces were constructed to replicate self-assembled monolayer...
Using reactive atomistic molecular dynamics, we simulate the network formation and bulk properties of chemically identical liquid crystal elastomers (LCEs) and isotropic elastomers. The nematic elastomer is from a family of materials that have been s...
Cylindrical ferromagnetic nanowires are of particular interest in nanomaterials science due to various manufacturing methods and a wide range of applications in nanotechnology, with special attention given to those with diameters less than the single...
This computational study investigates the influence of light on supramolecular aggregates of three-arm azobenzene stars. Every star contains three azobenzene (azo) moieties, each able to undergo reversible photoisomerization. In solution, the azo sta...
We present a simulation study of supramolecular aggregates formed by three-arm azobenzene (Azo) stars with a benzene-1,3,5-tricarboxamide (BTA) core in water. Previous experimental works by other research groups demonstrate that such Azo stars assemb...
The outer mitochondrial membrane (OMM) is involved in multiple cellular functions such as apoptosis, inflammation and signaling via its membrane-associated and -embedded proteins. Despite the central role of the OMM in these vital phenomena, the stru...
We present fully atomistic molecular dynamics (MD) simulations at 450 K of two ionic liquid crystals in the smectic phase: 1-dodecyl-3-methylimidazolium tetrafluoroborate ([C12C1im][BF4]) and 1-dodecyl-3-methylimidazolium chloride ([C12C1im]Cl). The...
The penetration process has attracted increasing attention due to its engineering and scientific value. In this work, we investigate the deformation and damage mechanism about the nanoscale penetration of single-crystal aluminum nanorod with atomisti...
Tetrasodium silicate (Na4SiO4) has emerged as a promising candidate for battery applications due to its favorable ionic transport properties. Atomic-scale simulations employing classical pair potentials have elucidated the defect mechanisms and ion m...
Nanomedicine is rapidly evolving, with tailored nanoparticles enabling precise cellular-level interventions. Despite significant advances, challenges, such as rapid clearance and off-target effects, hinder the clinical translation of many nanosystems...
Over the past few decades, the enhancement of polymer thermal conductivity has attracted considerable attention in the scientific community due to its potential for the development of new thermal interface materials (TIM) for both electronic and elec...
Constitutive description of the plastic flow in metallic foams has been rarely explored in the literature. Even though the material is of great interest to researchers, its plasticity remains a topic that has a much room for exploration. With the hel...
Nanoindentation is a well-stablished experiment to study the mechanical properties of materials at the small length scales of micro and nano. Unlike the conventional indentation experiments, the nanoindentation response of the material depends on the...
In this study, force field-based simulations are employed to examine the defects in Li-ion diffusion pathways together with activation energies and a solution of dopants in Li2Ti6O13. The lowest defect energy process is found to be the Li Frenkel (0....
Single-phase monazite-type ceramics are considered as potential host matrices for the conditioning of separated plutonium and minor actinides. Sm-orthophosphates were synthesised and their behaviour under irradiation was investigated with respect to...
The vast majority of coagulation factor VII (FVII), a trypsin-like protease, circulates as the inactive zymogen. Activated FVII (FVIIa) is formed upon proteolytic activation of FVII, where it remains in a zymogen-like state and it is fully activated...
Amphiphilic dendrimers represent a promising class of nanoscale building blocks for functional materials, yet their conformational behavior, solvation, and interfacial activity remain incompletely understood. In this work, we employ atomistic molecul...
We present the results of free 3D molecular dynamics (MD) simulations, focused on the influence of temperature on the ductile-brittle behavior of a pre-existing central Griffith through microcrack (1¯10)[110] (crack plane/crack front) under biax...
In this paper, we present concurrent atomistic-continuum (CAC) simulations of the hydrogen (H) diffusion along a grain boundary (GB), nearby which a large population of dislocations are piled up, in a plastically deformed bi-crystalline bcc iron samp...
Atomistic simulations are performed to predict the plastic yield using the instability criterion under thermal effect. The results show the instability criterion is applicable at low temperature (0~100 K) and invalid at a higher temperature (>200...
Our current understanding of heterogeneous nucleation has been largely confined to the classical nucleation theory (CNT) that was postulated over 100 years ago based on a thermodynamic approach. Further advances in heterogeneous nucleation research r...
Using the ASEC-FEG approach in combination with atomistic simulations, we performed geometry optimizations of a Cs conformer of the lithium decahydroborate (Li@B10H14) complex in chloroform and in water, which has been shown to be the most stable in...
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