Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications

Owhal, Ayush; Gautam, Diplesh; Belgamwar, Sachin U.; Rao, Venkatesh K. P.

doi:10.1080/08927022.2022.2052065

Cited by 5 publications

(4 citation statements)

References 38 publications

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“…344,345 The behavior of transported molecules under nanoscale confinement can be accurately predicted by molecular simulation. 67 Carr et al 346 reported MD simulations of proteins through silica nanochannels. They found that the adsorption of proteins to the silica surface is nonspecific but still affects the rate of protein transport and the heterogeneity of the silica surface may be an important factor for the protein conformations in the adsorbed states.…”

Section: Drug Delivery and Biological Analysesmentioning

confidence: 99%

“…This has not dampened scientists' enthusiasm for the study of nanodelivery systems, which is also boosted by computational simulation studies 344,345 . The behavior of transported molecules under nanoscale confinement can be accurately predicted by molecular simulation 67 . Carr et al 346 reported MD simulations of proteins through silica nanochannels.…”

Section: Simulations For the Applications Of Nanofluidicsmentioning

confidence: 99%

“…Such new flow phenomena of fluid occur within the nano-confinement channel bring out novel applications of nanofluidics and promote industrial innovation in many fields, include desalination, [32][33][34][35][36][37][38] energy harvesting, [39][40][41][42][43][44][45][46][47][48] nanofluidic iontronics, [49][50][51][52][53][54][55] gas separation, [56][57][58][59][60] heat exchanger, [61][62][63][64][65][66] biological analyses, 3,4,[67][68][69] and so on, as shown in Figure 1. The size of nanochannels is often a key factor affecting their applications.…”

Section: Introductionmentioning

confidence: 99%

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Multiscale simulations of nanofluidics: Recent progress and perspective

Xie

2023

WIREs Comput Mol Sci

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Nanofluidics research has achieved a significant growth over the past few years. New phenomena of nanoscaled fluid flows are being reported continuously, such as altered liquid properties, fast flows, and ion rectification, which attract tremendous research interests in many fields, such as membrane science, biological nanochips, and energy conventions. Multiscale simulations, covering quantum mechanics, molecular mechanics, coarse‐grained particle dynamics (mesoscale), and continuum mechanics, have shown their great advantages in studying the new frontier of nanofluidics in academia and industry, which is in range of 1–1000 nm scale. These simulations provide the opportunity to visualize the nanofluidics applications existed in the minds of scientists and then guide experimental design to realize the potential of nanofluidics applications in industrial. In this article, we attempt to give a comprehensive review of nanofluidics from the aspect of multiscale simulations. The methodology and role of various simulation methods used in the investigation of nanofluidics are presented. The properties and characteristics of nanofluidics are summarized. The applications of nanofluidics in recent years are emphasized. And then the development of simulation methods and the application of nanofluidics are also prospected.This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Software > Simulation Methods

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Section: Drug Delivery and Biological Analysesmentioning

confidence: 99%

Section: Simulations For the Applications Of Nanofluidicsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Multiscale simulations of nanofluidics: Recent progress and perspective

Xie

2023

WIREs Comput Mol Sci

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“…Cyclic loading involves repeat loading and unloading which mimics nanofatigue conditions commonly experienced by the engineering systems, which is helpful to optimise materials design. Molecular dynamics (MD) simulation is a robust computational technique that can provide valuable insights into the mechanical behaviour of HEAs [13][14][15]. In the case of cyclic nanoindentation of HEAs, MD simulation can be particularly useful for understanding the underlying deformation and dislocation mechanisms.…”

Section: Introductionmentioning

confidence: 99%

Strain softening observed during nanoindentation of equimolar-ratio Co–Mn– Fe–Cr–Ni high entropy alloy

Owhal,

Belwanshi,

Roy

et al. 2024

Journal of Micromanufacturing

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This research article presents an atomistic study on the cyclic nanoindentation of an equimolar-ratio Co–Mn–Fe–Cr–Ni high-entropy alloy (HEA) using molecular dynamics simulation. The study investigated the effects of indentation depth on the cyclic load versus the indentation depth of the HEA. The results showed that the cyclic response exhibits a pronounced shift towards plasticity with pile-up formation instead of sinking behavior at higher indentation depths. Within the realm of molecular dynamics simulations, the simulated hardness value reached up to 16 GPa for the initial indentation cycle. A steep drop in the load–displacement curve was observed during the elastic–plastic transition, signifying substantial strain softening of the substrate. It was found that the densely clustered stacking faults undergo a reverse transition during cyclic loading, contributing to the backpropagation phase responsible for elastic recovery despite subsequent strain hardening. The study provides important insights into the underlying mechanisms governing the cyclic mechanical behavior of HEAs to guide their improved micromanufacturing.

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