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K Vishnu Prasad

Bio: K Vishnu Prasad is an academic researcher from Indian Institute of Technology Madras. The author has contributed to research in topics: Chirality (chemistry) & Nanopore. The author has an hindex of 2, co-authored 3 publications receiving 36 citations.

Papers
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Journal ArticleDOI
TL;DR: The tubes with an armchair (n = m) structure show the maximum streaming velocity, flux, flow rate enhancement and slip length, whereas the corresponding values are lower for chiral (n≠m) tubes, and are the lowest in zigzag CNTs.
Abstract: We investigated the effects of the chirality of carbon nanotubes (CNTs) on water transport using molecular dynamics simulations. For the study, we considered CNTs with similar diameter and varying chiralities, obtained by altering the chiral indices (n,m) of the nanotubes. The tubes with an armchair (n = m) structure show the maximum streaming velocity, flux, flow rate enhancement and slip length, whereas the corresponding values are lower for chiral (n≠m) tubes, and are the lowest in zigzag (m = 0) CNTs. The difference in flow rates with varying tube structures can be primarily attributed to the alteration in potential energy landscape experienced by the water molecules, leading to changes in the friction coefficient at the fluid-solid interface. The water molecules experienced the least resistance to flow in an armchair tube, while the force exerted by the CNT surface on the water molecules increased monotonically with the change in the CNT type to chiral and then to zigzag. The chirality effects on water transport are, however, found to decrease with an increase in tube diameter. Furthermore, an analysis of the influence of the CNT type on ion (Na+ or Cl-) transport in water-filled CNTs showed the interaction energy of ions with water to be much higher than that with the CNT surface, demonstrating minimal dependence of ion transport on the chiral structure. Hence, the tube chirality should be considered an ineludible factor in controlling the water transport through CNTs and in the designing of novel devices in nanotechnology.

49 citations

Journal ArticleDOI
TL;DR: A kinetic model is suggested, which can predict the water and ion permeation based on the characteristics of the nanopore, which was found to be related to the temperature as per the Arrhenius equation, similar to an activated process.
Abstract: Two-dimensional (2D) materials such as graphene, molybdenum sulfide, and hexagonal boron nitride are widely studied for separation applications such as water desalination. Desalination across such 2D nanoporous membranes is largely influenced by the bulk transport properties of water, which are, in turn, sensitive to the operating temperature. However, there have been no studies on the effect of temperature on desalination through 2D nanopores. We investigated water desalination through hydrogen functionalized graphene nanopores of varying pore areas at temperatures 275.0 K, 300.0 K, 325.0 K, and 350.0 K. The water flux showed a direct relation with the diffusion coefficient and an inverse relation with the hydrogen-bond lifetime. As a direct consequence, the water flux was found to be related to the temperature as per the Arrhenius equation, similar to an activated process. The results from the present study improve the understanding on water and ion permeation across nanoporous 2D materials at different temperatures. Furthermore, the present investigation suggests a kinetic model, which can predict the water and ion permeation based on the characteristics of the nanopore.

7 citations


Cited by
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01 May 1993
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

29,323 citations

Journal ArticleDOI
TL;DR: Current level of understanding allows for the design of a nanopore which promotes wetting over dewetting or vice versa, but to design a novel nanopore, which enables fast, selective, and gated flow of water de novo would remain challenging, suggesting a need for further detailed simulations alongside experimental evaluation of more complex nanopore systems.
Abstract: This Review explores the dynamic behavior of water within nanopores and biological channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside selected structural and other experimental investigations. Structures of biological nanopores and channels are reviewed, emphasizing those high-resolution crystal structures, which reveal water molecules within the transmembrane pores, which can be used to aid the interpretation of simulation studies. Different levels of molecular simulations of water within nanopores are described, with a focus on molecular dynamics (MD). In particular, models of water for MD simulations are discussed in detail to provide an evaluation of their use in simulations of water in nanopores. Simulation studies of the behavior of water in idealized models of nanopores have revealed aspects of the organization and dynamics of nanoconfined water, including wetting/dewetting in narrow hydrophobic nanopores. A survey of simulation studies in a range of nonbiological nanopores is presented, including carbon nanotubes, synthetic nanopores, model peptide nanopores, track-etched nanopores in polymer membranes, and hydroxylated and functionalized nanoporous silica. These reveal a complex relationship between pore size/geometry, the nature of the pore lining, and rates of water transport. Wider nanopores with hydrophobic linings favor water flow whereas narrower hydrophobic pores may show dewetting. Simulation studies over the past decade of the behavior of water in a range of biological nanopores are described, including porins and β-barrel protein nanopores, aquaporins and related polar solute pores, and a number of different classes of ion channels. Water is shown to play a key role in proton transport in biological channels and in hydrophobic gating of ion channels. An overall picture emerges, whereby the behavior of water in a nanopore may be predicted as a function of its hydrophobicity and radius. This informs our understanding of the functions of diverse channel structures and will aid the design of novel nanopores. Thus, our current level of understanding allows for the design of a nanopore which promotes wetting over dewetting or vice versa. However, to design a novel nanopore, which enables fast, selective, and gated flow of water de novo would remain challenging, suggesting a need for further detailed simulations alongside experimental evaluation of more complex nanopore systems.

103 citations

Journal ArticleDOI
30 Nov 2020-ACS Nano
TL;DR: This compressive review provides an elaborate picture on the promising future applications of nano/molecular transport, highlights experimental and simulation metrologies to probe and comprehend this transport phenomenon, and discusses the physics of fluid transport, tunable flow by orders of magnitude, and gating mechanisms at these scales.
Abstract: The transport of fluid and ions in nano/molecular confinements is the governing physics of a myriad of embodiments in nature and technology including human physiology, plants, energy modules, water collection and treatment systems, chemical processes, materials synthesis, and medicine. At nano/molecular scales, the confinement dimension approaches the molecular size and the transport characteristics deviates significantly from that at macro/micro scales. A thorough understanding of physics of transport at these scales and associated fluid properties is undoubtedly critical for future technologies. This compressive review provides an elaborate picture on the promising future applications of nano/molecular transport, highlights experimental and simulation metrologies to probe and comprehend this transport phenomenon, discusses the physics of fluid transport, tunable flow by orders of magnitude, and gating mechanisms at these scales, and lists the advancement in the fabrication methodologies to turn these transport concepts into reality. Properties such as chain-like liquid transport, confined gas transport, surface charge-driven ion transport, physical/chemical ion gates, and ion diodes will provide avenues to devise technologies with enhanced performance inaccessible through macro/micro systems. This review aims to provide a consolidated body of knowledge to accelerate innovation and breakthrough in the above fields.

55 citations

Journal ArticleDOI
15 Jun 2021-Fuel
TL;DR: In this paper, a model for quantifying matrix shrinkage related effects including horizontal stress loss, vertical strain variation and permeability evolution was proposed, which was coupled into the poroelastic relationships to study the potential possibility of local failure.

30 citations

Journal ArticleDOI
TL;DR: In this paper, the authors investigated the interior/exterior surface wetting effects on water flux and found that the hydrophilic interior and exterior surfaces can both suppress water flux, while the underlying mechanisms are different.

23 citations