Jeetu S. Babu

Bio: Jeetu S. Babu is an academic researcher from Amrita Vishwa Vidyapeetham. The author has contributed to research in topics: Slip (materials science) & Water flow. The author has an hindex of 5, co-authored 14 publications receiving 166 citations. Previous affiliations of Jeetu S. Babu include National Institute of Technology Calicut & Tata Institute of Fundamental Research.

The role of activation energy and reduced viscosity on the enhancement of water flow through carbon nanotubes

Abstract: Molecular dynamics simulations are carried out to study the pressure driven fluid flow of water through single walled carbon nanotubes. A method for the calculation of viscosity of the confined fluid based on the Eyring theory of reaction rates is proposed. The method involves the calculation of the activation energy directly from the molecular dynamics trajectory information. Computations are performed using this method to study the effect of surface curvature on the confined fluid viscosity. The results indicate that the viscosity varies nonlinearly with the carbon nanotube diameter. It is concluded that the reason behind the observed enhancement in the rate of fluid flow through carbon nanotubes could be the nonlinear variation of viscosity.

Fast transport of water in carbon nanotubes : a review of current accomplishments and challenges

Abstract: The intriguing mass transport properties of carbon nanotubes (CNTs) have received widespread attention, especially the rapid transport of water through CNTs due to their atomically smooth wall interiors. Extensive research has been dedicated to the comprehension of various aspects of water flow in contact with CNTs, the most prominent ones being the studies on slip and flow rates. Experimental and computational studies have confirmed an enhanced water flow rate through this graphitic nanoconfinement. However, a quantitative agreement has not yet been attained. These disparities coupled with incomplete knowledge of the mechanisms of water transport at nanoscale regimes are hindering the possibilities to integrate CNTs in numerous nanofluidic applications. In the present review, we focus on the slip and flow rates of water through CNTs and the factors influencing them. We discuss the key sources of discrepancies in water flow rate and suggest directions for future study.

Combining molecular dynamics simulation and transition state theory to evaluate solid-liquid interfacial friction in carbon nanotube membranes.

Abstract: A molecular dynamics (MD) methodology based on Eyring theory of reaction rates is proposed for investigating solid-liquid interfacial properties crucial to the development of many nanotechnology applications. The method involves the calculation of activation energy required for the flow process directly from the MD trajectory information. We have applied this methodology to study the behavior of water in hydrophobic confinement in carbon nanotubes (CNTs) and also between graphene sheets. In the case of confined water molecules in CNTs and between graphene sheets the degree of confinement and curvature effects were found to have more influence on the solid-liquid interfacial friction, with almost negligible friction below a certain characteristic dimension in both the cases. This behavior of confined and unconfined water molecules is explained on the basis of molecular interactions and subsequent changes in the activation energy. Analysis based on this method also revealed that a finite amount of friction does exist at the channel entry and exit region. This could limit the flow of liquid molecules through the nanochannels and hence needs to be taken into account in the design of nanofluidic devices.

Excess vibrational density of states and the brittle to ductile transition in crystalline and amorphous solids

Abstract: The conditions which determine whether a material behaves in a brittle or ductile fashion on mechanical loading are still elusive and comprise a topic of active research among materials physicists and engineers. In this study, we present the results of in silico mechanical deformation experiments from two very different model solids in two and three dimensions. The first consists of particles interacting with isotropic potentials and the other has strongly direction dependent interactions. We show that in both cases, the excess vibrational density of states is one of the fundamental quantities which characterizes the ductility of the material. Our results can be checked using careful experiments on colloidal solids.

Fast parallel algorithms for short-range molecular dynamics

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.

Wettability effect on nanoconfined water flow

Abstract: Understanding and controlling the flow of water confined in nanopores has tremendous implications in theoretical studies and industrial applications. Here, we propose a simple model for the confined water flow based on the concept of effective slip, which is a linear sum of true slip, depending on a contact angle, and apparent slip, caused by a spatial variation of the confined water viscosity as a function of wettability as well as the nanopore dimension. Results from this model show that the flow capacity of confined water is 10 −1 ∼10 7 times that calculated by the no-slip Hagen–Poiseuille equation for nanopores with various contact angles and dimensions, in agreement with the majority of 53 different study cases from the literature. This work further sheds light on a controversy over an increase or decrease in flow capacity from molecular dynamics simulations and experiments.

Towards single-species selectivity of membranes with subnanometre pores

Abstract: Synthetic membranes with pores at the subnanometre scale are at the core of processes for separating solutes from water, such as water purification and desalination. While these membrane processes have achieved substantial industrial success, the capability of state-of-the-art membranes to selectively separate a single solute from a mixture of solutes is limited. Such high-precision separation would enable fit-for-purpose treatment, improving the sustainability of current water-treatment processes and opening doors for new applications of membrane technologies. Herein, we introduce the challenges of state-of-the-art membranes with subnanometre pores to achieve high selectivity between solutes. We then analyse experimental and theoretical literature to discuss the molecular-level mechanisms that contribute to energy barriers for solute transport through subnanometre pores. We conclude by providing principles and guidelines for designing next-generation single-species selective membranes that are inspired by ion-selective biological channels.

How fast does water flow in carbon nanotubes

Abstract: The purpose of this paper is threefold. First, we review the existing literature on flow rates of water in carbon nanotubes. Data for the slip length which characterizes the flow rate are scattered over 5 orders of magnitude for nanotubes of diameter 0.81-10 nm. Second, we precisely compute the slip length using equilibrium molecular dynamics (EMD) simulations, from which the interfacial friction between water and carbon nanotubes can be found, and also via external field driven non-equilibrium molecular dynamics simulations (NEMD). We discuss some of the issues in simulation studies which may be reasons for the large disagreements reported. By using the EMD method friction coefficient to determine the slip length, we overcome the limitations of NEMD simulations. In NEMD simulations, for each tube we apply a range of external fields to check the linear response of the fluid to the field and reliably extrapolate the results for the slip length to values of the field corresponding to experimentally accessible pressure gradients. Finally, we comment on several issues concerning water flow rates in carbon nanotubes which may lead to some future research directions in this area.

Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective

Abstract: Not all nanopores are created equal. By definition, nanopores have characteristic diameters or conduit widths between ∼1 and 100 nm. However, the narrowest of such pores, perhaps best called Single...