Browsing by Author "Prince Makarios Paul, S"

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ADSORPTION BEHAVIOR OF VX NERVE AGENT ON X12Y12 NANOCAGES: A DENSITY FUNCTIONAL THEORY STUDY
(Springer, 2024-08) Prince Makarios Paul, S; Parimala devi, D; Praveena, G; Jeba Beula, R
Herein our study, analysis on the adsorption of VX nerve agent on to X12Y12(Al12N12, Al12P12, C12Si12 and Mg12O12) nanocages is done using density functional theory (DFT). All the calculations were performed using DFT/B3LYP-D3/6-31G (d) basis set, to delve into the capability of these nanocages for sensing and adsorption of VX. Various parameters such as adsorption energy (Eads), energies of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), Fermi energy (EF), work function alteration (%∆Φ), energy gap (Eg), global electron density transfers (GEDT) along with molecular electrostatic potential (MEP) and density of states (DOS) profiles of the isolates and complex were calculated, compared and examined. The findings exhibited O atom of VX to interact with Al, Si and Mg atoms of the respective nanocages, and the nature of interaction was from nearly covalent to van der Waals. Furthermore, the potential for the nanocage to sense the target gas was analyzed by means of Fermi energy (EF), alteration in work function (%∆Φ) and its recovery time (τ). Among the considered nanostructures, Mg12O12 was recorded with the highest adsorption energy of−97.39 kcal/mol, suggesting it to be a promising adsorbent for VX.
COMPUTATIONAL STUDY ON ALKALI AND ALKALINE EARTH METAL DECORATED B20 CLUSTER FOR HYDROGEN STORAGE APPLICATION
(Springer Link, 2024) Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
The potential of B20 cluster decorated with alkali metals (AM = Li, Na, and K) and alkaline earth metals (AEM = Ca, Mg, and Be) to adsorb hydrogen molecules is investigated using density functional theory (DFT). The Bader’s topological parameters suggest the presence of non-bonded interaction between the bare structures and H2 molecules. Global reactivity descriptor values confirm that the structures remain stable even after the adsorption of H2 molecules. The results indicate that Na adorned B20 (B20Na2) can store up to 12H2 molecules, with a hydrogen storage capacity of 8.33 wt% and an average adsorption energy is 0.127 eV/H2. The findings suggest that B20 cluster decorated with AM and AEM have the ability to be a promising hydrogen storage material. Additionally, to gain insights into the adsorption and desorption behaviors of H2 molecules, ADMP molecular dynamics simulations methods were performed at room temperatures.
COMPUTATIONAL STUDY ON ALKALI AND ALKALINE EARTH METAL DECORATED B20 CLUSTER FOR HYDROGEN STORAGE APPLICATION
(Springer Link, 2023-09-11) Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
The potential of B20 cluster decorated with alkali metals (AM = Li, Na, and K) and alkaline earth metals (AEM = Ca, Mg, and Be) to adsorb hydrogen molecules is investigated using density functional theory (DFT). The Bader’s topological parameters suggest the presence of non-bonded interaction between the bare structures and H2 molecules. Global reactivity descriptor values confirm that the structures remain stable even after the adsorption of H2 molecules. The results indicate that Na adorned B20 (B20Na2) can store up to 12H2 molecules, with a hydrogen storage capacity of 8.33 wt% and an average adsorption energy is 0.127 eV/H2. The findings suggest that B20 cluster decorated with AM and AEM have the ability to be a promising hydrogen storage material. Additionally, to gain insights into the adsorption and desorption behaviors of H2 molecules, ADMP molecular dynamics simulations methods were performed at room temperatures.
A DFT STUDY OF HALOGEN (F−, CL−, AND BR−) ENCAPSULATED GA12X12 (X = N, P, AND AS) NANOCAGES FOR SODIUM-ION BATTERIES
(Springer Link, 2022-07-09) Parimala Devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Selvarengan, Paranthaman; Abiram, Angamuthu
In this work, we have theoretically investigated the adsorption of Na and Na+ ions on Ga12N12, Ga12P12, and Ga12As12 nanocages as anode materials for sodium-ion batteries (SIBs) using density functional theory (DFT). The geometrical parameters, interaction energy (Eint), frontier molecular orbitals (FMOs), and electrochemical properties of neutral and cationic Na with the nanocages were comprehensively examined. Based on the results, the structural parameter reveals that the Na atom binds strongly to N, P, and As atoms of the nanocages. Among the complexes, the smallest bond distance of 2.206 Å is noted for Na/Ga12N12 nanocage. Additionally, higher interaction energy of − 57.99 kcal/mol is observed for Na+/Ga12N12 and the FMOs analysis illustrates that Na+ has more significant interaction than the neutral one. Furthermore, encapsulating the complexes with halide (F−, Cl− and Br−) results in higher cell voltage (Vcell) on comparison with the bare nanocage of SIBs. The overall analysis illustrates that fluorine encapsulated Na/Ga12N12 has more Vcell than chlorine and bromine.
ELECTROCHEMICAL PROPERTIES OF ENDOHEDRAL HALIDE (F−, CL− AND BR−) ENCAPSULATED MG12O12 NANOCAGE FOR METAL-ION BATTERIES
(Elsevier, 2023-11) Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
Metal-ion batteries (MIBs) offer great potential for energy storage applications due to their advantageous features such as high energy density and environmental friendliness. Nevertheless, there is a need to investigate electrode materials that possess attributes like substantial capacity, rapid charge and discharge capabilities, stable performance over numerous cycles, and cost-effectiveness. In this context, the effectiveness of pristine and halide (F−, Cl− and Br−) encapsulated Mg12O12 nanocages are systematically examined and employed as anode materials for metal-ion batteries. Using dispersion corrected density functional theory (DFT-D3), the electrochemical performance of the nanocages in the presence and absence of halide were investigated. The oxygen atom of Mg12O12 nanocages prefers to adsorb on M/M+ (M = Li, Na, and K). The results show that, on comparison to neutral metal, cationic metal have stronger interaction for both pristine and halide encapsulated nanocages. The computed Gibbs free energy of the cell (ΔGcell) and cell voltage (Vcell) of pristine Mg12O12 adsorption of alkali metals for MIBs are found to be in the range of −13.18 to −38.91 kcal/mol and 0.57 to 1.69 V respectively. Endohedral encapsulation of the halide into the nanocages significantly increased the Gibbs free energy, which subsequently enhanced the cell voltage of the nanocages. The findings imply that Mg12O12 nanocage with halide encapsulation acts as an effective anode material for MIBs with profound performance. The outcomes of this investigation pave the way for the development of novel approaches in designing both pristine and halide (F−, Cl−, and Br−) encapsulated Mg12O12 nanocages as anodes, thereby facilitating their practical utilization in metal-ion batteries.
ENHANCED HYDROGEN STORAGE OF ALKALINE EARTH METAL-DECORATED BN (N = 3-14) NANOCLUSTERS: A DFT STUDY
(Springer Link, 2024-01) Parimala Devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
Boron-based nanostructures hold significant promise for revolutionizing hydrogen storage technologies due to their exceptional properties and potential in efficiently accommodating and interacting with hydrogen molecules. In this paper, boron-based Bn (n = 3-14) nanoclusters decorated with alkaline earth metals (AEM = Ca and Be) were investigated for hydrogen storage applications based on density function theory (DFT) calculations. To evaluate H2 adsorption capability, the adsorption energies, frontier molecular orbitals (FMOs), natural bond orbital (NBO), and quantum theory of atoms in molecule (QTAIM) analysis are performed. The primary aim of this research work is to achieve targeted value of 5.5 wt% set by the US Department of Energy (DOE) for the year 2025. The results revealed that B5Ca2, B6Ca2, and B10Ca2 structures have the ability to hold up to 12H2 molecules with gravimetric capacities of 15.20, 14.21, and 8.60 wt%, respectively, when compared to other boron structures decorated with calcium. Similarly, for Be-decorated structure, B3Be2 structure can accommodate 3H2 molecules with gravimetric capacity of 10.59 wt%. The result of this study indicates that AEM-decorated Bn nanoclusters hold great promise as potential materials for hydrogen storage.
ENHANCED HYDROGEN STORAGE OF ALKALINE EARTH METAL-DECORATED BN (N = 3–14) NANOCLUSTERS: A DFT STUDY
(Springer Link, 2024-01-31) Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
Boron-based nanostructures hold significant promise for revolutionizing hydrogen storage technologies due to their exceptional properties and potential in efficiently accommodating and interacting with hydrogen molecules. In this paper, boron-based Bn (n = 3–14) nanoclusters decorated with alkaline earth metals (AEM = Ca and Be) were investigated for hydrogen storage applications based on density function theory (DFT) calculations. To evaluate H2 adsorption capability, the adsorption energies, frontier molecular orbitals (FMOs), natural bond orbital (NBO), and quantum theory of atoms in molecule (QTAIM) analysis are performed. The primary aim of this research work is to achieve targeted value of 5.5 wt% set by the US Department of Energy (DOE) for the year 2025. The results revealed that B5Ca2, B6Ca2, and B10Ca2 structures have the ability to hold up to 12H2 molecules with gravimetric capacities of 15.20, 14.21, and 8.60 wt%, respectively, when compared to other boron structures decorated with calcium. Similarly, for Be-decorated structure, B3Be2 structure can accommodate 3H2 molecules with gravimetric capacity of 10.59 wt%. The result of this study indicates that AEM-decorated Bn nanoclusters hold great promise as potential materials for hydrogen storage.
FEASIBILITY OF HALIDE (F−, CL− AND BR−) ENCAPSULATED BE12O12 NANOCAGES AS POTENTIAL ANODE FOR METAL-ION BATTERIES – A DFT-D3 APPROACH
(Elsevier, 2022-08-15) Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
In this study, the ability of Be12O12 nanocages as potential anode in lithium-ion batteries (LIBs), sodium-ion batteries (SIBs) and potassium-ion batteries (KIBs) was explored using dispersion corrected-density functional theory (DFT-D3). The impact of halide (F−, Cl− and Br−) encapsulation in Be12O12 nanocages are examined for metal-ion batteries (MIBs). The adsorption energy (Eads), geometrical and electrochemical properties of M/M+ (M = Li, Na and K) with Be12O12 nanocages are analysed. The result demonstrates that LIBs have higher cell voltage (Vcell) than its counterparts. In addition, F− encapsulation in Be12O12 has more Vcell value than the other considered nanocages. The calculated outcomes divulged that the Vcell value of adopted metal-ion batteries with halogens increases to 3.24 V and reach up to 4.84 V. To the best of our knowledge, we are the first to report the highest value of Vcell (4.84 V) in LIBs. Overall, we propose F−@Be12O12 nanocages as novel anode electrodes with the best performance in LIBs. Furthermore, the percentage of Hartree-Fock (HF) exchange of density functional was calculated for the systems and is identified that the Eads values increases with the increase in %HF exchange functional.
IMPACT OF VENOMOUS AGENT X (VX) ADSORPTION ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN NANOSHEET, NANOTUBE AND NANOCAGE-A DFT-D3 STUDY
(Springer Link, 2024-02-26) Prince Makarios Paul, S; Parimala devi, D; Praveena, G; Selvarengan, P; Jeba Beula, R; Abiram, A
The removal and detection of harmful gases from contaminated air has received a great deal of attention in the scientific community. In this study the interaction of toxic nerve agent Venomous Agent X (VX) with boron nitride (BN) nanosheet, nanotube and nanocage is investigated using density functional theory (DFT). The findings revealed that the target gas tends to adsorb on to the boron atom through P = O bond for the considered nanostructures. The results suggested that the electronic properties of the boron nitride nanotube (BNNT) are well altered leading to reduced energy gap and thereby resulting in increased conductivity. Among the considered nanostructures the highest adsorption energy is identified for B12N12 nanocage, recording a value of -30.85 kcal/mol which in turn makes desorption an almost impossible process. Similarly, the BN nanosheet is also seen with higher recovery time and less sensitive due to its wide energy gap and henceforth not be an effective sensor. On the other hand, the study also confirms that with a small recovery time of 2.59s in average and hence could be a potentially effective sensor for the detection of the toxic gas. Our findings could deliver a basic interpretation on the behavior of these BN based nanomaterials towards adsorption of VX nerve agent. Thereby, supporting the research community towards new perspectives on the development of gas sensors in nanotechnology.
INVESTIGATION OF ALUMINUM NITRATE NANOTUBE AS THE SMART CARRIERS FOR TARGETED DELIVERY OF GEMCITABINE ANTI-LUNG CANCER DRUG
(Elsevier B.V., 2024) Nancy Sukumar, Abisha; Prince Makarios Paul, S; Gopalan, Praveena; Angamuthu, Abiram
The potential of aluminum nitrate nanotube as a drug carrier for anti-lung cancer drug gemcitabine is examined based on the density functional theory (DFT) calculations. The adsorption geometries of gemcitabine drug onto the surface of nanotube are investigated for various orientation in order to attain the most stable configuration. Significant interaction is observed between the double bonded oxygen atom of the gemcitabine drug and aluminum atom of the nanocage. The charge transfer analysis indicates that there is significant interaction along with considerable charge transfer between gemcitabine and the aluminum nitrate nanotube. The electronic properties such as highest occupied molecular orbital, lowest unoccupied molecular orbitals energy levels, energy gap, chemical hardness, chemical potential, electrophilicity index, and dipole moment for the best three configurations of the complexation are examined. The recovery time calculations are also performed at 298.15 K temperature in order to study the drug desorption process on the targeted site. The stability of the complex is compared in both gas and aqueous medium. Eventually, this work interprets that aluminum nitrate nanotube can be considered to be suitable candidates for delivering gemcitabine anti-lung cancer drug in a biological system.
INVESTIGATION OF DIHYDROGEN BONDED INTERACTION IN X3CH⋅⋅⋅HNA, X2CH2⋅⋅⋅HNA (X = F, CL, AND BR) BINARY AND TERNARY COMPLEXES: A DFT AND DFT-D3 APPROACH
(Springer Link, 2023) Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Jeba Beula, R; Abiram, Angamuthu
A theoretical study was conducted to investigate the dihydrogen and alkali-halogen bonding in binary X3CH⋅⋅⋅HNa, X2CH2⋅⋅⋅HNa and ternary complexes 2(X3CH)⋅⋅⋅HNa, 2(X2CH2)⋅⋅⋅HNa (where X = F, Cl, Br). The computations were performed using the B3LYP method with different basis sets, namely pople’s (6-311++G**) and dunning type (aug-cc-pVDZ and aug-cc-pVTZ). Additionally, dispersion-corrected density functional theory calculations were carried out for all the structures. The interpretation of structural parameters through interaction energy revealed that Br3CH⋅⋅⋅HNa complex has the shortest binding distance with more interaction energy. The results illustrate that the H⋅⋅⋅H interaction is strengthened in the ternary complexes compared to binary. The vibrational analysis divulged that C–H and H–Na stretching frequencies are blue and red shifted upon dihydrogen bond formation. Moreover, natural bond orbital (NBO), quantum theory of atoms in molecule (QTAIM), non-covalent interaction (NCI)–reduced density gradient (RDG) analysis were carried out to understand the nature of intermolecular interactions, followed by the molecular electrostatic potential (MEP) analysis which confirm the existence of non-covalent interaction between C‒H and H–Na bonds.
THEORETICAL INSIGHTS ON THE INTERACTION BETWEEN P-SYNEPHRINE AND METFORMIN: A DFT, QTAIM AND DRUG-LIKENESS INVESTIGATION
(Elsevier, 2024-03) Prince Makarios Paul, S; Parimala Devi, D; Abisha Nancy, Sukumar; Praveena, G; Jeba Beula, R; Abiram, A
Metformin (MET) known to be an effective drug for type 2 diabetes is interacted with a well known herb P-synephrine (P-SNY) applying density functional theory (DFT) method for combinational drug therapy. Analysis on the geometry and vibrational characteristics confirmed the presence of non-covalent interaction between the hydroxyl and amine groups of herb and drug respectively. The quantum theory of atoms in molecule (QTAIM) is implied to understand the nature of bonds and strength of the interaction. In order to identify the donor, acceptor and further estimate the amount of charges transferred between the herb and drug, natural bond analysis is performed. Furthermore, in order to understand the drug actions, adsorption, distribution, metabolism and excretion (ADME) properties are studied using the SwissADME online tool. The overall study confirms the interaction between MET and P-SNY and additionally these findings can support the experimental community in the design of a new novel hybrid drug combination for the treatment of type 2 diabetes.
THEORETICAL INVESTIGATION ON THE INTERACTION BETWEEN METFORMIN AND FERULIC ACID - A DFT APPROACH
(Elsevier, 2022-03-03) Prince Makarios Paul, S; Parimala Devi, D; Praveena, G; Jeba Beula, R; Haris, M; Abiram, A
We have theoretically studied the interaction of a commonly used drug, Metformin, with the herb, Ferulic acid, applying density functional theory (DFT). The complex was optimized at various positions and confirmed to be in their local minima through vibrational analysis at B3LYP/6–311++G∗∗ level. Study on the molecular geometry along with the interaction energy of the complexes confirmed the presence of interaction between the hydroxyl and amine group of the herb and drug respectively. The calculation of Gibbs free energy and entropy exhibited the stability of the interacting structures along with the vibrational assignment which showed significant red and blue shifts in the complexes. Additionally, NBO analysis and molecular electrostatic potential (MEP) revealed the charge transfer between the complexes identifying an electrostatic interaction prevailing between the herb and drug.