Bond Stretch Research Articles

A modified multibond model for nanoscale static friction.

Several key features of nanoscale friction phenomena observed in experiments, including the stick-slip to smooth sliding transition and the velocity and temperature dependence of friction, are often described by reduced-order models. The most notable of these are the thermal Prandtl-Tomlinson model and the multibond model. Here we present a modified multibond (mMB) model whereby a physically-based criterion-a critical bond stretch length-is used to describe interfacial bond breaking. The model explicitly incorporates damping in both the cantilever and the contacting materials. Comparison to the Fokker-Planck formalism supports the results of this new model, confirming its ability to capture the relevant physics. Furthermore, the mMB model replicates the near-logarithmic trend of increasing friction with lateral scanning speed seen in many experiments. The model can also be used to probe both correlated and uncorrelated stick slip. Through greater understanding of the effects of damping and noise in the system and the ability to more accurately simulate a system with multiple interaction sites, this model extends the range of frictional systems and phenomena that can be investigated. This article is part of the theme issue 'Nanocracks in nature and industry'.

The Inner Hydration in Surfactant/Cholesterol Vesicles Differs from the Outer One: A Spectroscopic Investigation.

Vesicles contain two aqueous regions: inner core and outer-to-bulk. It has remained an open question whether hydration behaviour in the inner core differs from the outer-to-bulk region, mostly owning to the inability of the conventional spectroscopic techniques to deconvolute the contribution from these two regions. We, using THz-FTIR spectroscopy (1.5-13.5 THz) experimentally probe the inner hydration of three differently charged surfactant/cholesterol vesicles composed of SDS, CTAB and Brij 30. Both dynamic light scattering (DLS) and atomic force microscopy (AFM) measurements affirm the transition from micelles to vesicles as cholesterol is added into surfactant solutions. FTIR measurements show that hydration behaviour changes significantly as micelles are converted into vesicles, the change been exclusively caused due to the formation of an inner core. Our measurements on the hydrogen bond stretch and librational motion of the inner hydration show distinct features compared to the overall hydration, which in turn is found to be surfactant type and cholesterol concentration dependent.

Demarcating Noncovalent and Covalent Bond Territories: Imine-CO2 Complexes and Cooperative CO2 Capture.

Chemical bond territory is rich with covalently bonded molecules wherein a strong bond is formed by equal or unequal sharing of a quantum of electrons. The noncovalent version of the bonding scenarios expands the chemical bonding territory to a weak domain wherein the interplay of electrostatic and π-effects, dipole-dipole, dipole-induced dipole, and induced dipole-induced dipole interactions, and hydrophobic effects occur. Here we study both the covalent and noncovalent interactive behavior of cyclic and acyclic imine-based functional molecules (XN) with CO2. All parent XN systems preferred the formation of noncovalent (nc) complex XN···CO2, while more saturated such systems (XN') produced both nc and covalent (c) complexes XN'+-(CO2)-. In all such cases, crossover from an nc to c complex is clearly demarcated with the identification of a transition state (ts). The complexes XN'···CO2 and XN'+-(CO2)- are bond stretch isomers, and they define the weak and strong bonding territories, respectively, while the ts appears as the demarcation point of the two territories. Cluster formation of XN with CO2 reinforces the interaction between them, and all become covalent clusters of general formula (XN+-(CO2)-)n. The positive cooperativity associated with the NH···OC hydrogen bond formation between any two XN'+-(CO2)- units strengthened the N-C coordinate covalent bond and led to massive stabilization of the cluster. For instance, the stabilizing interaction between the XN unit with CO2 is increased from 2-7 kcal/mol range in a monomer complex to 14-31 kcal/mol range for the octamer cluster (XN'+-(CO2)-)8. The cooperativity effect compensates for the large reduction in the entropy of cluster formation. Several imine systems showed the exergonic formation of the cluster and are predicted as potential candidates for CO2 capture and conversion.

FT-IR Analysis of Beta vulgaris Peels and Pomace Dye Extracts and Surface Analysis of Optimally Dyed-Mordanted Cellulosic Fabrics

FT-IR spectroscopy is a nondestructive technique that can be utilized for the qualitative characterization of natural dyes and dyed substrates through structure elucidation. This work aimed at the characterization of natural dye extract from Beta vulgaris peels and pomaces and surface analysis of optimally dyed-mordanted cotton (cellulosic) fabric using Fourier Transform Infrared (FT-IR) spectroscopy, as well as colour fastness tests (light, washing, rubbing, and perspiration). Response surface methodology (RSM) was employed in the optimization of dyeing temperature (T), time (t), and pH, as well as applying the relative percent change in colour strength (ΔE) of dyed fabrics as the response. The natural mordants (tannic acid-alum) were compared with synthetic mordants (K2Cr2O7, FeSO4, and CuSO4) using the three mordanting methods. The optimized dyeing parameters were T (55°C), t (75 minutes), and pH (6.5), as a result of comparatively high relative % ΔE (11%). The FT-IR analysis of the extract revealed different characteristic absorption peak values for various functional groups: 3282.82 cm−1 (–OH stretch), 2932.96 cm−1 (C–H stretch), and 1588.91 cm−1 (C=N stretch), among others. The C=N bond stretch biomarks the presence of nitrogen-containing compounds such as the reddish betanin pigments. p > 0.05 of the dyeing parameters implied that they are not significant but affect dyeing probably alongside other factors such as mordanting. The spectral analysis of bleached and optimally dyed (nonmordanted and mordanted) fabrics revealed varied peaks indicating different functional groups suggesting the presence of cellulose and the binding of mordants with chromophores in the dye extract which yield different shades. Postmordanting showed mean ratings of 4-5 (excellent) among all fastness tests, displayed by tannic acid-alum, FeSO4, and CuSO4. Generally, mordanting resulted in enhanced dye stability and improved colour fastness. To identify specific chromophores in dye extracts and their molecular configurations due to mordants, advanced FT-IR hyphenated systems can be employed.

Realistic computer models of amorphous ZrO2 : Ta2O5 : Structural, optical, and vibrational properties

Amorphous zirconia-alloyed-tantala (${\mathrm{ZrO}}_{2}$:${\mathrm{Ta}}_{2}{\mathrm{O}}_{5}$) is of interest as a prospective coating material to make the highly reflective mirrors used in gravitational wave detectors. We study the atomic structure of thin films of ${\mathrm{ZrO}}_{2}$:${\mathrm{Ta}}_{2}{\mathrm{O}}_{5}$ by making realistic computer models using force enhanced atomic refinement. The models are, by construction, in agreement with measured x-ray scattering functions. The models made with x-ray scattering data on as-deposited and 800 \ifmmode^\circ\else\textdegree\fi{}C-annealed samples showed clear structural differences, particularly in their metal-metal correlation. The ratio of corner-shared to edge-shared polyhedra increased as a result of annealing. The electronic band gap and the density of states of ${\mathrm{ZrO}}_{2}$:${\mathrm{Ta}}_{2}{\mathrm{O}}_{5}$ are found to be similar to that of pure ${\mathrm{Ta}}_{2}{\mathrm{O}}_{5}$ and remained unchanged upon annealing. We used the Hyed-Scuseria-Ernzerhof hybrid functional to estimate the band gap of ${\mathrm{ZrO}}_{2}$:${\mathrm{Ta}}_{2}{\mathrm{O}}_{5}$ to be $\ensuremath{\approx}$ 4 eV, which is close to the experimental band gap of pure ${\mathrm{Ta}}_{2}{\mathrm{O}}_{5}$. The refractive indexes calculated from the models were in reasonable agreement with the experiment. Vibrational modes at high frequencies involve highly localized bond stretch modes associated with a corner-shared O atom connecting two metal-oxygen polyhedra.

Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian.

Molecular dynamics (MD) simulations employing ab initio quantum mechanical and molecular mechanical (ai-QM/MM) potentials are considered to be the state of the art, but the high computational cost associated with the ai-QM calculations remains a theoretical challenge for their routine application. Here, we present a modified protocol of the multiple time step (MTS) method for accelerating ai-QM/MM MD simulations of condensed-phase reactions. Within a previous MTS protocol [Nam J. Chem. Theory Comput. 2014, 10, 4175], reference forces are evaluated using a low-level (semiempirical QM/MM) Hamiltonian and employed at inner time steps to propagate the nuclear motions. Correction forces, which arise from the force differences between high-level (ai-QM/MM) and low-level Hamiltonians, are applied at outer time steps, where the MTS algorithm allows the time-reversible integration of the correction forces. To increase the outer step size, which is bound by the highest-frequency component in the correction forces, the semiempirical QM Hamiltonian is recalibrated in this work to minimize the magnitude of the correction forces. The remaining high-frequency modes, which are mainly bond stretches involving hydrogen atoms, are then removed from the correction forces. When combined with a Langevin or SIN(R) thermostat, the modified MTS-QM/MM scheme remains robust with an up to 8 (with Langevin) or 10 fs (with SIN(R)) outer time step (with 1 fs inner time steps) for the chorismate mutase system. This leads to an over 5-fold speedup over standard ai-QM/MM simulations, without sacrificing the accuracy in the predicted free energy profile of the reaction.

QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia.

Forty-four bicyclo ((aryl) methyl) benzamides, acting as glycine transporter type 1 (GlyT1) inhibitors, are developed using molecular modeling techniques. QSAR models generated by multiple linear and non-linear regressions affirm that the biological inhibitory activity against the schizophrenia disease is strongly and significantly correlated with physicochemical, geometrical and topological descriptors, in particular: Hydrogen bond donor, polarizability, surface tension, stretch and torsion energies and topological diameter. According to in silico ADMET properties, the most active ligands (L6, L9, L30, L31 and L37) are the molecules having the highest probability of penetrating the central nervous system (CNS), but the molecule 32 has the highest probability of being absorbed by the gastrointestinal tract. Molecular docking results indicate that Tyr124, Phe43, Phe325, Asp46, Phe319 and Val120 amino acids are the active sites of the dopamine transporter (DAT) membrane protein, in which the most active ligands can inhibit the glycine transporter type 1 (GlyT1). The results of molecular dynamics (MD) simulation revealed that all five inhibitors remained stable in the active sites of the DAT protein during 100 ns, demonstrating their promising role as candidate drugs for the treatment of schizophrenia.

Unraveling H2O activation by intermolecular frustrated Lewis pair

A new frustrated Lewis pair (FLP) is designed by using B(C2HBNSF2)3 and P(tBu)3 as Lewis acid and base, respectively. The first principle calculation reveals the ability of this FLP to activate the H2O molecule in a two-step process. Bond stretch isomers of the intermediate are identified from intrinsic reaction coordinate analysis. The H2O activation mechanism is analyzed thoroughly by reaction electronic flux and its different components. Wiberg index lends additional support for the activation process. Natural bonding orbital (NBO) analysis gives more insights into the charge transfer processes of the reaction mechanism.

Raman Spectroscopic and Quantum Chemical Investigation of the Pyridine-Borane Complex and the Effects of Dative Bonding on the Normal Modes of Pyridine.

The pyridine-borane (PyBH3) complex was analyzed by Raman vibrational spectroscopy and density functional theory to elucidate its structural and vibrational properties and to compare these with those for neat pyridine (Py). The borane–nitrogen (BN) bond length, the BN dative bond stretching frequency, and the effects of dative-bonded complex formation on Py are presented. Rather than having a single isolated stretching motion, the complex exhibits multiple BN dative bond stretches that are coupled to Py’s vibrations. These modes exhibit large shifts that are higher in energy relative to neat Py, similar to previous observations of Py/water mixtures. However, significantly higher charge transfer was observed in the dative-bonded complex when compared to the hydrogen-bonded complex with water. A linear relationship between charge transfer and shifts to higher frequencies of pyridine’s vibrational modes agrees well with earlier observations. The present work is of interest to those seeking a stronger relationship between charge-transfer events and concomitant changes in molecular properties.

Conformer-Specific Dissociation Dynamics in Dimethyl Methylphosphonate Radical Cation.

The dynamics of the dimethyl methylphosphonate (DMMP) radical cation after production by strong field adiabatic ionization have been investigated. Pump-probe experiments using strong field 1300 nm pulses to adiabatically ionize DMMP and a 800 nm non-ionizing probe induce coherent oscillations of the parent ion yield with a period of about 45 fs. The yields of two fragments, PO2C2H7+ and PO2CH4+, oscillate approximately out of phase with the parent ion, but with a slight phase shift relative to each other. We use electronic structure theory and nonadiabatic surface hopping dynamics to understand the underlying dynamics. The results show that while the cation oscillates on the ground state along the P=O bond stretch coordinate, the probe excites population to higher electronic states that can lead to fragments PO2C2H7+ and PO2CH4+. The computational results combined with the experimental observations indicate that the two conformers of DMMP that are populated under experimental conditions exhibit different dynamics after being excited to the higher electronic states of the cation leading to different dissociation products. These results highlight the potential usefulness of these pump-probe measurements as a tool to study conformer-specific dynamics in molecules of biological interest.

Strengthened arsenic adsorption over Ni-modified γ-Al2O3 under different operation conditions: An experimental and simulation study

• Enhanced electron transfer among Al 2 O 3 , NiO and As 2 O 3 boosts adsorption performance. • NiO reduces TS energy barrier of physically adsorbed As 2 O 3 into chemisorption state. • Stronger attraction forces promote desorption temperatures of Ni-modified γ-Al 2 O 3 . • Bond stretch of Ni-O helps to capture more As 2 O 3 molecules at higher temperatures. • Experiments of arsenic adsorption are consistent with DFT/MD simulation results. Variations of operation conditions have negative effects on arsenic adsorption of γ-Al 2 O 3 . Therefore, it is necessary to modulate γ-Al 2 O 3 for better arsenic adsorption performances under complex industrial conditions. In this study, besides complete experiments used to characterize arsenic adsorption features of Ni-modified γ-Al 2 O 3 , density functional theory (DFT) calculations and molecular dynamics (MD) simulations are also wielded to investigate arsenic adsorption enhancement mechanisms in microscale and mesoscale, respectively. As to DFT calculations, it is revealed that the strengthened electron transfer between As 2 O 3 and the adsorbent is the principal factor for 24.59–63.14 % higher adsorption energies. What is more, transition state (TS) energy barriers of physisorption structures being transformed into chemisorption are curtailed by 24.93–54.23 % and negative effects of high temperatures on dissociation of adsorption structures are also partially impaired. As far as MD simulations are concerned, stronger attraction forces of the adsorbent to arsenic molecules and the As 2 O 3 aggregation effect are leading factors for capturing 26.75 % more As 2 O 3 , which counters adverse effects of variable operation conditions. Regarding experiments, it is manifest that the arsenic adsorption amounts over Ni-modified γ-Al 2 O 3 are averagely 24.28–32.55 % higher than those over pure γ-Al 2 O 3 , which is consistent with DFT and MD results. Analyses of above three aspects would provide significant information for Ni-modified γ-Al 2 O 3 being used in real industries to remove arsenic from flue gas.

Damage patterns in float glass plates: Experiments and peridynamics analysis

In this study ring bending tests on plates are performed to analyze the tensile strength of tin and air sides of float glass. Fracture stress values computed from experimental data applying the plate theory are analyzed by means of Weibull distribution. Probability of failure vs. fracture stress plots show much higher scatter for the air side than for the tin side. The linear peridynamic solid constitutive model coupled with damage is applied to simulate the ring bending, up to the critical state of crack initiation and early stage of crack propagation. A convergence study with respect to the number of nodes is performed. The simulated sequence of initial damage patterns, including the bond breakage inside the load ring and the formation of ring damage zone followed by initiation of radial cracks agrees with experimental observations for most specimens with tin side subjected to tensile deformation. A novel procedure to identify the critical bond stretch in the damage model based on experimental data for the critical ring force is proposed. The corresponding characteristic values are presented for both tin and air sides of the float glass.

Preparation of an Intelligent pH Film Based on Biodegradable Polymers for Monitoring the Food Quality and Reducing the Microbial Contaminants.

Hydrogel refers to a three-dimensional cross-linked polymeric network made of synthetic or natural polymers that can hold water in its porous structure. The inclusion of hydrophilic groups in the polymer chains, such as amino, carboxyl, and hydroxyl groups, contributes to the hydrogel's water-holding ability. At physiological temperature and pH, these polymeric materials do not dissolve in water, but they do swell significantly in aqueous media. Hydrogel can be manufactured out of almost any water-soluble polymer, and it comes in a variety of chemical compositions and bulk physical properties. Hydrogel can also be made in a variety of ways. Hydrogel comes in a variety of physical shapes, including slabs, microparticles, nanoparticles, coatings, and films. Due to its ease of manufacture and self-application in clinical and fundamental applications, hydrogel has been widely exploited as a drug carrier. Contact lenses, artificial corneas, wound dressing, suture coating, catheters, and electrode sensors are some of the biomedical applications of hydrogels. The pigment color changes were observed from colorless to pale pink followed by dark reddish-pink. Anthocyanin was produced in large quantities and tested using a UV-visible spectrophotometer. At 450–550 nm, the largest peak (absorbance) was detected, indicating the presence of anthocyanin. The FTIR analysis of this study shows the different stretches of bonds at different peaks: 2918.309 (-C-H alkane stretch), 2812.12 (-C-H aldehyde weak intensity), 192320.37/cm (C-O bend), 21915.50, 2029.08/cm (-C=C arene group), 1906.94/cm (=C-H aromatics), 1797.78/cm (=C-H), 1707.94 (-C=O ketene), 1579.70, 1382.96 (C-H alkane strong bend), 889.18/cm (C-H aromatics plane bend), and 412.77/cm (-C-CI strong bond). The spectra of the PVA/chitosan film depict the peak's formation: 1571.88, 1529.55, 1500.62/cm (C-H alkene strong bend), 1492.90, 1483.26, 1467.83/cm (C-H alkene strong bond), 670.48, 443.63, 412.77/cm (-O-H carboxylic acids with great intensity), 1708.93 (-C=O ketone), and 1656.0/cm (alkenyl C=C stretch strong bond).

Benchmark study on deep neural network potentials for small organic molecules

There has been tremendous advancement in machine learning (ML) applications in computational chemistry, particularly in neural network potentials (NNP). NNPs can approximate potential energy surface (PES) as a high dimensional function by learning from existing reference data, thereby circumventing the need to solve the electronic Schrödinger equation explicitly. As a result, ML accelerates chemical space exploration and property prediction compared to quantum mechanical methods. Novel ML methods have the potential to provide efficient means for predicting the properties of molecules. However, this potential has been limited by the lack of standard comparative evaluations. In this work, we compare four selected models, that is, ANI, PhysNet, SchNet, and BAND-NN, developed to represent the PES of small organic molecules. We evaluate these models for their accuracy and transferability on two different test sets (i) Small organic molecules of up to eight-heavy atoms on which ANI and SchNet achieve root mean square error (RMSE) of 0.55 and 0.60 kcal/mol, respectively. (ii) On random selection of molecules from the GDB-11 database with 10-heavy atoms, ANI achieves RMSE of 1.17 kcal/mol and SchNet achieves RMSE of 1.89 kcal/mol. We examine their ability to produce smooth meaningful surface by performing PES scans for bond stretch, angle bend, and dihedral rotations on relatively large molecules to assess their possible application in molecular dynamics simulations. We also evaluate their performance for yielding minimum energy structures via geometry optimization using various minimization algorithms. All these models were also able to accurately differentiate different isomers of the same empirical formula . ANI and PhysNet achieve an RMSE of 0.29 and 0.52 kcal/mol, respectively, on isomers.

The Performance of Five Extended Bond-Based Peridynamic Models on Crack Simulation

Peridynamics (PDs) is a nonlocal continuum mechanics theory used to solve fracture and failure problems. The classical bond-based peridynamics (BBPDs) involves one parameter to describe the microelastic bond stretch response, which makes the Poisson’s ratio restricted. In previous studies, kinds of extended bond-based peridynamic (EBBPD) models were proposed to deal with the limitation of Poisson’s ratio in BBPDs. In this paper, four benchmarks with different load conditions are designed to compare the performance of five EBBPD models and to investigate the effects of model parameters on crack propagation. Results show that compared with BBPDs, the crack patterns of the EBBPD models have the main form of BBPDs; on the other hand, the introduction of tangential stiffness makes the form of crack tend to shear failure, and the increase of tangential stiffness will enhance this effect. The crack patterns transition of wing cracks from tensile failure to mixed tensile–shear failure when the tangential stiffness increases. For the models with rotational stiffness, the rotational stiffness affects the width and propagation direction of the secondary crack and makes the trends to shear failure. Besides, the rotational stiffness affects the forms of crack coalescence and divides the results of these five models into three types.

Synthesis and characterization of azo dyes and study of the equilibrium and thermodynamics of adsorption of dyes on activated charcoal

This work is included the synthesizes of ten azo dyes from the reaction of 2-aminopyrmidin .via diazounium ions.A number of clays are tested as adsorbents for the removal of these dyes from their aqueous solution by adsorption . The most efficied one was selected to peforme this study . The prepared dyes are characterized by some of their physical propertier such as(λmax) , (λmax) melting point. Stretch bond of (N = N) group by(IR) spectrometry,1H NMR,13C-{1H}NMR and colours. The optimal condition of the adsorption systems undre study such as effect of does ,initial concentration ,and temperature wear investigated . Two isotherm models, Langmuir and Freundlich were fitted to the experimental data of adsorption .the thermodynamic Function (ΔH, ΔG°,ΔS°) are estimated. The results of the thermodynamic study showed that ,the forces controlling the adsorption process of the systems under considerate are physical in nature . The adsorption process are exothermic , occur spontaneously in the direction of connecting the dye to the clay surface ,and forming less random system.

Theoretical Study of the Phonon Scattering Probabilities and Thermodynamic Properties for Vacancy in Explosive

AbstractBased on density functional theory and Green's function method, we calculate the phonon states and phonon scattering probabilities of vacancy in β‐octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine. Two local vibrational states and twenty four scattered phonon states for vacancy are obtained. We find that the possible decomposition mechanism near the vacancy is denitrification and hydrogen transfer, and the scattered phonon states consist of four types: ring torsion, N‐NO2 stretch, CH2 wagging and CH bond stretch. A set of vacancy properties are calculated, including the free energy, heat capacity, scattering cross section and thermal conductive tensor. The phonon lifetime and thermal conductive coefficients are inverse proportional to the vacancy density in material.

Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes

DFT calculations using the WB97XD and CAM-B3LYP functional and the basis set 6-31G(d,p) were performed to study the interaction between the X 2 (X=F or Cl) molecule and boron nitrogen nanotubes (BNNTs). Each molecule was confined within BNNTs with different dimensions in either parallel or perpendicular positions along the nanotube axis. The interaction between X 2 molecule and the BNNT nanotube differed according to the extension of the confinement space and the molecular orientation. Unlike Cl 2 , F 2 forms a very stable complex with the (4,4) and (5,5) BNNTs. The van der Waals interactions of the X 2 molecule with the BNNT leads to charge transfer and a change in the charge distribution in the X 2 molecule, producing a new detectable infrared signal of the X-X bond stretch that is nanotube’s diameter dependent.

Boron Tunneling in the "Weak" Bond-Stretch Isomerization of N-B Lewis Adducts.

Some nitrile-boron halide adducts exhibit a double-well potential energy surface with two distinct minima: a "long bond" geometry (LB, a van der Waals interaction mostly based on electrostatics, but including a residual charge transfer component) and a "short bond" structure (SB, a covalent dative bond). This behavior can be considered as a "weak" form of bond stretch isomerism. Our computations reveal that complexes RCN-BX3 (R=CH3 , FCH2 , BrCH2 , and X=Cl, Br) exhibit a fast interconversion from LB to SB geometries even close to the absolute zero thanks to a boron atom tunneling mechanism. The computed half-lives of the meta-stable LB compounds vary between minutes to nanoseconds at cryogenic conditions. Accordingly, we predict that the long bond structures are practically impossible to isolate or characterize, which agrees with previous matrix-isolation experiments.

Performance assessment of polyvinyl chloride films plasticized with Citrullus lanatus seed oil based novel plasticizer

Biobased plasticizers for polymers is a necessity to replace conventional phthalates based plasticizers. In the present study, Citrullus lanatusseed oil (ECLO) was epoxidized in a magnetically stirred reactor. Polyvinyl chloride (PVC) films were synthesized using different concentrations of ECLO. At 40% of ECLO, films showed better surface morphology and exhibited maximum strength and elongation at break. Plasticized PVC film shown tensile strength of 18.6 MPa and elongation at break of 136.18%. No migration was observed in water, designating hydrophobic characteristics of the films. In gasoline, acid (Acetic acid) and alkali (Sodium hydroxide), plasticized samples exhibited a low resistance for migration. X-ray diffraction analysis confirmed no change in crystallinity of PVC after addition of ECLO. Thermogravimetric analysis presented the plasticized PVC films are thermally stable. Differential scanning calorimetry established the plasticizing effect of ECLO as a glass transition temperature (Tg) of plasticized films was shifted to a lower temperature.Furthermore, Fourier transform infrared spectroscopy revealed interaction of ECLO with PVC as peaks of C–Cl bond (833 cm−1) and CO stretch (1739 cm−1) were detected. Thus, the present study delivered a better substitute for phthalates as it endorses the application of ECLO in the PVC blend as a plasticizer.