Department of Mechanical engineering

Permanent URI for this collectionhttp://localhost:4000/handle/123456789/1921

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Author: search.filters.author.Belgamwar, Sachin U.Subject: search.filters.subject.Molecular dynamics

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    A close-packed sphere model for characterising porous networks in atomistic simulations and its application in energy storage and conversion
    (Elsevier, 2024-05) Belgamwar, Sachin U.; Mishra, Radha Raman; Roy, Tribeni
    Hierarchical (micro, meso & macro) porosity in materials plays a crucial role in influencing the movement of ions which governs the energy and power density during energy storage and conversion. The extant available methods to characterise porosity across scales (nano to meso to macro) lacks rigour and accuracy. Having accurate assessment of the porosity in materials can unlock new designs of electrodes for energy efficient energy storage and conversion devices such as batteries, supercapacitors and fuel cells. Through this work, we report the systematic development of a method to fully characterise the carbon porous networks using a molecular dynamics simulation testbed. Our work entails modelling and simulation of porous carbon structures using quenched molecular dynamics (QMD) simulations using Gaussian Approximation potential (GAP) and benchmarking the results with prior literature. This modelling technique can reliably be used for quantitative characterisation of the interconnectivity in porous structures to study ionic movements and charge transfer mechanisms. A new parameter, namely nearest neighbour search (NNS) coefficient was introduced to quantify homogeneity and networking in the porous structures. NNS coefficient increased from 1.62 to 1.92 with decrease of the annealing temperature from 8000 K to 4000 K in carbon. The procedure outlined was although tested on porous carbon networks, but adaptable to study any other material system at multi-length scales.
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    Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain
    (Taylor & Francis, 2023-05) Rao, Venkatesh K.P.; Belgamwar, Sachin U.
    The low-cholesterol cancerous environment can affect the biophysical behaviour of transmembrane proteins. It is difficult to experiment and measure the dynamics of membrane protein systems when cholesterol concentration is decreasing. In this work, atomistic approach is adopted to investigate the transmembrane protein behaviour during lipid-bilayer separation under strain at different cholesterol concentrations. Finding shows that the decreasing cholesterol across membrane protein system leads to an increase in area-per-lipid and average tilt angle by 6.4% and 62.6%, respectively with decreased order parameter. This observation indicates that the decreased cholesterol concentration in a cancerous environment hinders the bonding and compactness of membrane protein system. Stretching and unfolding of protein were observed during bilayer separation and the resistance stresses decreased by 68.01% for decreasing cholesterol. The cholesterol molecules observed to be bonded with proteins. The investigation revealed that the cholesterol is an important constituent of membrane that impedes the diffusion and resist the detachment of protein at high concentration. Thereby, the transmembrane proteins can retain end terminals positions across the membrane and resist functional failure. This study showed that decreased cholesterol concentration causes significant changes in the biophysical behaviour of the membrane protein system that could trigger the mechanosensitivity of transmembrane proteins under mechanical perturbation.
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    Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications
    (Taylor & Francis, 2022-03) Belgamwar, Sachin U.; Rao, Venkatesh K.P.
    Vibrating nanochannels are gaining interest in the fields of bio nano electromechanical systems (bio-NEMS) owing to their acoustic streaming ability (as a tail of nano-swimmers) and drug transportation mechanism. However, it is challenging to articulate such a mechanism experimentally. In this paper, molecular dynamic simulations are carried out to study the effect of the wall vibrations on the forced transportation of a water nanodroplet through a vibrating nanochannel. Here, the motion of water molecules was governed by modified Lennard–Jones (LJ) potential with an initial hydrophobic solid–liquid interface between the walls of nanochannel and water molecules. The density distribution of water molecules was spread towards the nanochannel walls for high vibration (2 (Å) amplitude and 60 GHz frequencies). The average resistance force increased 95.2% for high configuration wall vibrations, showing an increase of 13.96 pN, compared to 7.15 pN for low configuration wall vibrations (0.5 (Å) amplitude and 15 GHz frequency). This work may have significant implications for the application in the fields such as targeted drug delivery, enhanced oil recovery, nanofluidics and inkjet printing.
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    Thermo-physical characteristics of 3C‐SiC structure subjected to microwave exposure: A molecular dynamics study
    (Elsevier, 2023-06) Mishra, Radha Raman; Belgamwar, Sachin U.; Roy, Tribeni
    Silicon carbide (SiC) is widely used as a susceptor for microwave hybrid heating applications owing to its exceptional microwave absorbing characteristics. In practice, it is challenging to characterize the thermo-physical behaviour of the microwave irradiated SiC-based targets experimentally due to interference of integrated measurement devices with microwaves. In this article, molecular dynamics simulations were performed to understand the atomistic response of a bulk 3C‐SiC model during microwave heating. Atomistic simulations were performed at different electric field strengths (ranging from 0.1 to 0.5 V/Å) and frequencies (ranging from 100 to 500 GHz) to develop a numerical relationship between temperature and time in order to predict the thermal response of bulk 3C‐SiC. On the other hand, the physical characteristics of the bulk 3C‐SiC were determined by the plots between mean square displacement (MSD), time and diffusion coefficients. The results showed that at 0.5 V/Å electric field strength and 500 GHz frequency, the diffusion coefficient increased up to 88% as compared to the electric field strength of 0.1 V/Å at 500 GHz. A change of 75% in the physical phase of 3C‐SiC structure with respect to the initial structure was confirmed by the distorted density distribution profile.