Terms Of Energy Research Articles

Dark energy nature of logarithmic f(R,Lm)-gravity models with observational constraints

This work explores the dark energy nature of logarithmic [Formula: see text]-gravity models with observational constraints, where [Formula: see text] represents the matter Lagrangian for perfect fluid and R is the Ricci-scalar curvature. With a matter Lagrangian [Formula: see text], a flat FLRW space–time metric and an arbitrary function [Formula: see text], where [Formula: see text] is a positive model parameter, we have derived the field equations of this model. By using the Hubble function, we have been able to solve the energy conservation equation and create a relationship between [Formula: see text], [Formula: see text] and [Formula: see text]. Using the most recent two observational datasets as 32 [Formula: see text] and 1048 Pantheon SNe Ia datasets, we conducted MCMC analysis. We have obtained best fit values of model parameters with [Formula: see text] errors and using these values, we have explored the cosmological properties of the model. We have performed om diagnostic analysis for the model and estimated the present age of the universe. Thus our derived model presents a transit phase decelerating to accelerating model without dark energy term [Formula: see text]. We found that the effective equation of state parameter is in the range [Formula: see text] over [Formula: see text] with present value [Formula: see text].

The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation.

Cardiac troponin I (cTnI) is a cardiac biomarker for diagnosing ischemic heart disease and acute myocardial infarction. Current biochemical assays use antibodies (Abs) due to their high specificity and sensitivity. However, there are some limitations, such as the high-cost production of Abs due to complex instruments, reagents, and steps; the variability of Abs quality from batch to batch; the low stability at high temperatures; and the difficulty of chemical modification. Aptamer overcomes the limitations of antibodies, such as relatively lower cost, high reproducibility, high stability, and ease of being chemically modified. Aptamers are three-dimensional architectures of single-stranded RNA or DNA that bind to targets such as proteins. Six aptamers (Tro1-Tro6) with higher binding affinity than an antibody have been identified, but the molecular interaction has not been studied. In this study, six DNA aptamers were modeled and docked to cTnI protein. Molecular docking revealed that the interaction between all aptamer and cTnI happened in the similar cTnI region. The interaction between aptamer and cTnI involved hydrophobic interaction, hydrogen bonds, π-cation interactions, π-stack interactions, and salt-bridge formation. The calculated binding energy of all complexes was negative, which means that the complex formation was thermodynamically favorable. The electrostatic energy term was the main driving force of the interaction between all aptamer and cTnI. This study could be used to predict the behavior of further modified aptamer to improve aptamer performance.

Multitier scalable clustering wireless network design approach using honey bee ratel optimization

Wireless sensor networks (WSNs) have emerged as a one of the most fascinating areas of lookup in the past few years principally due to its massive quantity of workable applications. However limited energy, node deployment strategy, routing techniques has considerable impact on the overall performance of network. This paper proposes sustainable honey bee ratel based hybrid wireless sensor network (SHHWSN) layering framework for improving load balancing and scalability issues in network. In SHHWSN tessellated hexagonal shape clusters are formed to cover entire geographical region without any gaps. Hybrid routing schema constrained with redundant data identification policy used in this, seeks to optimize energy utilization. The proposed SHHWSN was evaluated and validated by simulation, and the results were compared with earlier schematics where mostly one sided stochastic node deployments were followed. The experimental results show that SHHWSN has superior performance in terms of network alive nodes, delay, energy and throughput. The proposed SHHWSN obtained values of 50 nodes is 3, 0.061, 0.14, 0.89, 100 nodes is 3,0.037, 0.19, 0.551, 150 nodes is 13, 0.081, 0.23, 0.415, and 200 nodes is 23, 1.01, 0.25, 0.356, which is significantly more effective than current techniques.

Molecular Hydrogen Acts as a Hydrogen Bond Proton Acceptor: From Protonated Betaine Tagging to the Weakest Hydrogen Bond.

In an attempt to gain further insights into the intermolecular interactions implied by Rizzo's group's cautionary tale related to molecular tagging in infrared multiple photon dissociation (IRMPD) spectroscopy with molecular messengers [Masson, A. . J. Chem. Phys. 2015, 143, 104313], in the present study, we provide an in-depth analysis of the noncovalent interaction between the molecular hydrogen and protonated betaine molecule in the gas phase. We aim to shed some new light on the fundamental issues concerning the wide diapason of hydrogen-bonding-type intermolecular interactions, with a wide variety of proton acceptors. We demonstrate that in the course of tagging the protonated betaine with molecular hydrogen from the OH group side, it is the σ bond of molecular hydrogen that plays the role of hydrogen-bonding proton acceptor. The tagging thus induces a small yet significant red shift of the protonated betaine O-H stretching mode. We investigate the performance of a wide range of density functional theory (DFT) functionals for the calculation of anharmonic vibrational frequency shifts of the studied system, which are essential for the correct interpretation of the experimental IRMPD data. For an accurate prediction of the OH stretching frequency shifts, specifically designed functionals such as Handy's group HCTH/407 should be applied. The empirical dispersion correction enhances the systematic overestimation of the anharmonic frequency shift, characteristic of the most widely used DFT functionals. Combining the full-wave function approach with the charge field perturbation and natural bond orbital (NBO) deletion analyses, we demonstrate that the frequency shift in the OH-tagged structure is governed by the σHH → σ*OH intermolecular charge transfer. This interaction stabilizes the OH-tagged dimer as well, in contrast to the dipole-quadrupole electrostatic interaction energy term. Topological analysis of the electron density reveals the presence of an intermolecular bond critical point with a positive value of the density Laplacian very close to the lower limit for hydrogen bonds. NCI analyses demonstrate that the OH···H2 interaction is weaker than the intramolecular CH···O one within the protonated betaine molecule, with the through of reduced density gradient appearing at less negative sign(λ2)·ρ values. Analyzing the O-H stretching vibrational potential with the second-generation absolutely localized molecular orbitals energy decomposition analysis (ALMO-EDA 2) revealed that in the case of betaineH(+) tagged from the OH group side, the permanent electrostatics (ΔEelec), polarization (ΔEpol), and charge-transfer (ΔEct) contributions to the total intermolecular interaction energy contribute favorably to the weak hydrogen bond formation and to the red shift of the fundamental O-H stretching frequency, the ΔEct contribution being the most significant in the last context. The Pauli repulsion term, on the other hand, favors an O-H stretching frequency blue shift as a consequence of the vibrational confinement effects.

Entanglement between Micro-Magnetism, electromagnetism and the Tensor Magnetic Phase Theory (TMPT) – Symmetry, conservation and invariance laws analysis at low frequency

Ferromagnetic materials show magnetic structures with domains and walls. Thanks to decades of research regarding the origin and behaviour of magnetic domains, we now possess a general foundation which has been verified experimentally in single crystals and powders. The governing equations at the microscopic scale were built in the 1960 s when Brown published calculations of the magnetic moments distribution inside domain walls. This micromagnetic theory uses the so called LLG ‘Landau-Lifshitz-Gilbert’ equation and can include the damping effects. The LLG equation requires a coupling to the field derived from energy contributions: exchange, anisotropy, magnetostriction, stray-field … and the anti-eddy field. At the macroscopic scale, such behaviours are lumped in a homogenized magnetization law for the electromagnetic field equations inside larger polycrystals. Therefore, the inhomogeneous magnetic material nature is always ignored. The Tensor Magnetic Phase Theory (TMPT) describes the magnetic structure and the magnetization thanks to a tensor variable at a mesoscopic scale. The material structuring is then explained thanks to an energy balance which will be discussed.This paper presents the results of investigations on entangled relationships between the micromagnetic theory, the electromagnetic theory and what is called the Tensor Magnetic Phase Theory (TMPT), which statistically describes the magnetic structures of soft ferromagnetic materials. It examines a connection between the TMPT and the LLG by deriving the main energy terms. Then, the TMPT must stay compatible and coupled to the Maxwell equations at low frequencies with volume and surface connections. Additionally, this paper investigates the way to derive the domains structuring and magnetization laws through the Lagrange principle and the corresponding conservation laws with invariants linked to the Nœther theorem. Finally, the TMPT must be discussed while checking its coherence and formulation when changing the reference frame.

ASKING IF VACUUM ENERGY allows COMPUTATIONAL “BITS” PRESENT AT START OF COSMOLOGICAL EVOLUTION, and its possible ties into torsion physics

Based on Torsion as given by de Sabbata and Sirvaram, Erice 1990 . The 1990 article claims that Torsion cancels Cosmological vacuum energy. We consider if relic black holes at the start of inflation may allow for the observed cosmological constant. Using the 1990 text if thermal energy is used at start of inflation creates conceptual issues, whereas an energy term based on Corda’s treatment of black holes may provide a solution. i.e. a left over cosmological constant 10^-121 times vacuum energy . Considerations as to how black hole physics may contribute to torsion and the cosmological constant are considered in several numerical cases Also we present entanglement entropy in the early universe with a shrinking scale factor, due to Muller and Lousto , and show that there are consequences due to initial entanged for a time dependent horizon radius in cosmology, with (flat space conditions) for conformal time . This construction preserves a minimum non zero vacuum energy, and in doing so keep the bits, for computational bits cosmological evolution. The bits are ascribed to initial torsion for reasons which we elaborate on in this manuscript

Abstract 2091: A Theory And Computational Framework For Fracture Of Blood Clots

Introduction and Research Questions: The fracture resistance of blood clots is crucial for physiological hemostasis and pathological thrombosis. However, the mechanism of blood clot fracture is still not well understood. Quantifying the fracturemechanisms is essential for diagnosing and treating bleeding disorders and thrombotic diseases. Goals and Methods: This work aims to formulate a thermodynamically consistent, multi-physics theoretical framework fordescribing the time-dependent deformation and fracture of blood clots. This theory concurrentlyincorporates fluid transport through porous fibrin networks, non-linear visco-hyperelastic deformationof the solid skeleton, solid/fluid interactions, mechanical degradation of tissues, gradient enhancementof energy, and protein unfolding of fibrin molecules. The constitutive relations of tissue constituents andthe governing equation of fluid transport are derived within the framework of porous media theory byextending non-linear continuum thermodynamics at large strains. A physics-based, compressiblenetwork model is developed to describe the mechanical response of the fibrin network of blood clots.The kinetic equations of the internal variables are formulated according to the principles ofthermodynamics by incorporating the corresponding energy terms into the total free energy densityfunction. An energy-based damage model is developed to predict the damage and fracture of bloodclots. Results: The proposed model is experimentally validated, which shows that this model can accurately capturethe experimentally measured deformation and fracture. The fracture of blood clots subjected tomultiple loading conditions is simulated, and the results demonstrate that the tissue subject to a higherloading rate is stiffer. The damage at the crack tip initiates earlier and propagates faster when theloading time approaches the characteristic time of viscoelasticity and fluid transport. Conclusions: This work proposes a physics-based theory and computational framework to describe the fracturebehavior of blood clots. The proposed model is validated by comparing the computational results withexperimental data. The mechanisms of blood clots fracture are analyzed systematically.

Multi‐scale edge aggregation mesh‐graph‐network for character secondary motion

AbstractAs an enhancement to skinning‐based animations, light‐weight secondary motion method for 3D characters are widely demanded in many application scenarios. To address the dependence of data‐driven methods on ground truth data, we propose a self‐supervised training strategy that is free of ground truth data for the first time in this domain. Specifically, we construct a self‐supervised training framework by modeling the implicit integration problem with steps as an optimization problem based on physical energy terms. Furthermore, we introduce a multi‐scale edge aggregation mesh‐graph block (MSEA‐MG Block), which significantly enhances the network performance. This enables our model to make vivid predictions of secondary motion for 3D characters with arbitrary structures. Empirical experiments indicate that our method, without requiring ground truth data for model training, achieves comparable or even superior performance quantitatively and qualitatively compared to state‐of‐the‐art data‐driven approaches in the field.

Microfacet rendering with diffraction compensation

AbstractThe traditional microfacet rendering models usually only consider the straight propagation of light and do not take into account the diffraction effect when calculating the radiance of outgoing light. However, ignoring the energy generated by diffraction can lead to darker rendering results when the object's surface has many small details. To address this issue, we introduce a diffraction energy term in the microfacet model to compensate for the energy loss caused by diffraction. Starting from the Fresnel‐Kirchhoff diffraction theorem, we combine it with the Cook‐Torrance model. By incorporating the computed diffraction radiance into the outgoing radiance of the microfacet, we obtain a diffraction‐compensated BRDF (Bidirectional Reflectance Distribution Function) model. Experimental results demonstrate that our proposed method has a significant effect in compensating for outgoing light and produces more realistic rendering results.

Nonlinear topology optimization of flexoelectric soft dielectrics at large deformation

We propose a novel nonlinear topology optimization framework tailored for flexoelectric soft dielectrics undergoing large deformation. A numerical method based on Isogeometric analysis (IGA) is introduced to nonlinear soft dielectrics at finite strain, ensuring the C1-continuity for flexoelectric problems. We outline the process of consistent linearizations and IGA discretizations. Additionally, we introduce an innovative and efficient Strain Density Function (SDF) interpolation scheme for optimizing electromechanical coupling factors (ECFs). In this scheme, the interpolation of electromechanical and hyper-elastic energy terms is grounded in the SIMP model, while a linear material interpolation model is employed for the dielectric energy. Our numerical analysis highlights the remarkable performance of the proposed SDF interpolation scheme in nonlinear electromechanical optimization scenarios. An energy remedy scheme is applied to void regions to eliminate the instability of nonlinear optimization, effectively preventing distortion deformations in low-stiffness elements. Furthermore, we investigate the influence of size effect and larger deformation on the optimization of flexoelectric soft materials. The proposed topology optimization framework adeptly leverages the interplay between size effect and larger deformation, resulting in a notable improvement in ECFs within the optimized structures. Finally, the electromechanical coupling factors (ECFs) of the optimized structures in all the examined cases exhibit enhancements up to 9 times as compared to the reference guess designs.

Variability of entropy force and its coupling with electrostatic and steric hindrance interactions

We investigated the effective interaction potential (EIP) between charged surfaces in solvent comprised of dipole dimer molecules added with a certain amount of ionic liquid. Using classical density functional theory, the EIP is calculated and decoupled into entropic and energy terms. Unlike the traditional Asakura–Oosawa (AO) depletion model, the present entropic term can be positive or negative, depending on the entropy change associated with solvent molecule migration from bulk into slit pore. This is determined by pore congestion and disruption of the bulk dipole network. The energy term is determined by the free energy associated with hard-core repulsion and electrostatic interactions between surface charges, ion charges, and polarized charges carried by the dipole dimer molecules. The calculations in this article clearly demonstrate the variability of the entropy term, which contrasts sharply with the traditional AO depletion model, and the corrective effects of electrostatic and spatial hindrance interactions on the total EIP; we revealed several non-monotonic behaviors of the EIP and its entropic and energy terms concerning solvent bulk concentration and solvent molecule dipole moment; additionally, we demonstrated the promoting effect of dipolar solvent on the emergence of like-charge attraction, even in 1:1 electrolyte solutions. The microscopic origin of the aforementioned phenomena was analyzed to be due to the non-monotonic change of dipolar solvent adsorption with dipole moment under conditions of low solution dielectric constant. The present findings offer novel approaches and molecular-level guidance for regulating the EIP. This insight has implications for understanding fundamental processes in various fields, including biomolecule-ligand binding, activation energy barriers, ion tunneling transport, as well as the formation of hierarchical structures, such as mesophases, micro-, and nanostructures, and beyond.

Motion of test particles in quasi anti-de Sitter regular black holes

In this paper, we explore the characteristics of two novel regular spacetimes that exhibit a nonzero vacuum energy term, under the form of a (quasi) anti-de Sitter phase. Specifically, the first metric is spherical, while the second, derived by applying the generalized Newman–Janis algorithm to the first, is axisymmetric. We show that the equations of state of the effective fluids associated with the two metrics asymptotically tend to negative values, resembling quintessence. In addition, we study test particle motions, illustrating the main discrepancies among our models and more conventional metrics exhibiting non-vanishing anti-de Sitter phase.

Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?

We analyze the varying susceptibilities of different density functional approximations (DFAs) to present spurious oscillations on the profiles of several vibrational properties. Among other problems, these spurious oscillations cause significant errors in harmonic and anharmonic IR and Raman frequencies and intensities. This work hinges on a judicious strategy to dissect the exchange and correlation components of DFAs and pinpoint the origins of these oscillations. We identify spurious oscillations in derivatives of all energy components with respect to nuclear displacements, including those energy terms that do not involve numerical integrations. These indirect spurious oscillations are attributed to suboptimal electron densities resulting from a self-consistent field procedure using a DFA that exhibits direct spurious oscillations. Direct oscillations stem from inaccurate numerical integration of the exchange and correlation energy density functionals. A thorough analysis of direct spurious oscillations reveals that only a handful of exchange and correlation components are insensitive to spurious oscillations, giving rise to three families of functionals, BH&H, LSDA, and BLYP. Among the functionals in these families, we encounter four widespread DFAs: BLYP, B3LYP, LC-BLYP, and CAM-B3LYP. Certain DFAs like PBE appear less sensitive to spurious oscillations due to compensatory cancellations between their energy components. Additionally, we found non-negligible but small oscillations in PBE and TPSS, which could be safely employed provided a sufficiently large integration grid is used in the calculations. These findings hint at the key components of current approximations to be improved and emphasize the necessity to develop accurate DFAs suitable for studying molecular spectroscopies.

Resolving Absorbed Work and Generalized Inertia Forces From System Energy Equation—A Hamiltonian and Phase-Space Kinematics Approach

Abstract This paper develops a theoretical basis and a systematic process for resolving all inertia forces along generalized coordinates from the overall energy equation of a dynamical system. The theory is developed for natural systems with scleronomic constraints, where the potential energy is independent of generalized velocities. The process involves expansion of the energy equation, and specifically a special expansion of the kinetic energy term, from which the inertia forces emerge. The expansion uses fundamental kinematic identities of the phase space. It is also guided by insights drawn from the structure of the Hamiltonian function. The resulting equation has the structure of the D’Alembert’s equation but involving generalized coordinates, from which the Lagrange’s equations of motion are obtained. The expansion process elucidates how certain inertia forces manifest in the energy equation as composite terms that must be accurately resolved along different generalized coordinates. The process uses only the system energy equation, and neither the Hamiltonian nor the Lagrangian function are required. Extension of this theory to non-autonomous and non-holonomic systems is an area of future research.

Evaluation and improvement of Gay-Berne interaction potential to simulate 3D DLVO interaction of clay particles

This paper first presents a set of DLVO-based energy-separation functions for a pair of finite uniformly charged square platelets of infinitesimal thickness in three elementary configurations: face-to-face, edge-to-edge, and edge-to-face. The novel dataset was generated by summing the electrostatic interaction energy computed numerically by solving the non-linear 3D Poisson-Boltzmann equation and the van der Waals interaction energy calculated analytically. The dataset aims to inform qualitatively and quantitatively the energy/force separation functions used in the Discrete Element Method (DEM) and Coarse-Grained Molecular Dynamics (CGMD) modelling of clays. The same dataset was then used to calibrate and evaluate two Gay-Berne (GB)-type potentials: i) a DLVO-adapted Gay-Berne potential, where the Born-van der Waals branches of the underlying Lennard-Jones (LJ) potential are replaced with van der Waals-Columbic branches to represent DLVO interactions; ii) the Mie potential, where the exponents of the two energy terms are ‘unlocked’ instead of being set equal to 12 and 6 as per the original LJ potential. It is shown that the orientation parameter, µ, and the anisotropy parameter, ν, need to be different from µ = 2 and ν = 1 as adopted in CGMD clay modelling to capture the progression of the shape of the pair energy-separation function from face-to-face to edge-to-face and edge-to-edge configuration. It is also shown that the MIE potential (with exponents m = 3 and n = 1.5) better captures the slow decay of the electrostatic repulsive energy component of the DLVO potential energy Coulombic branch of the interaction potential compared to the DLVO-adapted GB potential, which embeds the Lennard-Jones (LJ) exponents m = 12 and n = 6.

Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method.

The complexity and size of large molecular systems, such as protein-ligand complexes, pose computational challenges for accurate post-Hartree-Fock calculations. This study delivers a thorough benchmarking of the Molecules-in-Molecules (MIM) method, presenting a clear and accessible strategy for layer/theory selections in post-Hartree-Fock computations on substantial molecular systems, notably protein-ligand complexes. An approach is articulated, enabling augmented computational efficiency by strategically canceling out common subsystem energy terms between complexes and proteins within the supermolecular equation. Employing DLPNO-based post-Hartree-Fock methods in conjunction with the three-layer MIM method (MIM3), this study demonstrates the achievement of protein-ligand binding energies with remarkable accuracy (errors <1 kcal mol-1), while significantly reducing computational costs. Furthermore, noteworthy correlations between theoretically computed interaction energies and their experimental equivalents were observed, with R2 values of approximately 0.90 and 0.78 for CDK2 and BZT-ITK sets, respectively, thus validating the efficacy of the MIM method in calculating binding energies. By highlighting the crucial role of diffuse or small Pople-style basis sets in the middle layer for reducing energy errors, this work provides valuable insights and practical methodologies for interaction energy computations in large molecular complexes and opens avenues for their application across a diverse range of molecular systems.

Beyond braid statistics: Constructing a lattice model for anyons with exchange statistics intrinsic to one dimension

Anyons obeying fractional exchange statistics arise naturally in two dimensions: Hard-core two-body constraints make the configuration space of particles not simply-connected. The braid group describes how topologically-inequivalent exchange paths can be associated to non-trivial geometric phases for abelian anyons. Braid-anyon exchange statistics can also be found in one dimension (1D), but this requires broken Galilean invariance to distinguish different ways for two anyons to exchange. However, recently it was shown that an alternative form of exchange statistics can occur in 1D because hard-core three-body constraints also make the configuration space not simply-connected. Instead of the braid group, the topology of exchange paths and their associated non-trivial geometric phases are described by the traid group. In this article we propose a first concrete model realizing this alternative form of anyonic exchange statistics. Starting from a bosonic lattice model that implements the desired geometric phases with number-dependent Peierls phases, we then define anyonic operators so that the kinetic energy term in the Hamiltonian becomes local and quadratic with respect to them. The ground-state of this traid-anyon-Hubbard model exhibits several indications of exchange statistics intermediate between bosons and fermions, as well as signs of emergent approximate Haldane exclusion statistics. The continuum limit results in a Galilean invariant Hamiltonian with eigenstates that correspond to previously constructed continuum wave functions for traid anyons. This provides not only an a-posteriori justification of our lattice model, but also shows that our construction serves as an intuitive approach to traid anyons, i.e. anyons intrinsic to 1D.

Assessment of Grid and System Supportability Based on Spatio-Temporal Conditions—Novel Key Performance Indicators for Energy System Evaluation

The energy transition introduces new technical standards, laws and regulations regarding the stability and reliability of energy grids and systems. Due to the non-existence of a measuring standard, key performance indicators (KPIs) were developed to enable the measurement and comparison of individual energy grid (namely electricity, heat and gas grid) and system supportabilities while also promoting well-founded decision-making and optimization efforts. Inconsistencies in definitions concerning fundamental energy terms and the correlations between them inhibit the effective usage of the KPIs. Therefore, the overarching issue of the security of energy supply and its related subjects were also approached. The primary subject of this paper is the development of two new KPIs to measure and compare the energy grid and system supportability. These KPIs are based on spatio-temporal conditions in their respective grids. The usage and benefits of the developed KPIs are exemplarily highlighted by analyzing the impact of a scenario with the integration of a large-scale heat pump into the electricity and heat grid. The energy grid supportability is determined for each grid, whereas the energy system supportability takes the interactions of the electricity and heat grid into account. The developed KPIs are intended to enable stakeholders to identify areas with optimization potential in energy grids and systems. Moreover, the KPIs can be used to create a standardized evaluation method for regulatory requirements.

Second inflection point of supercooled water surface tension induced by hydrogen bonds: A molecular-dynamics study.

Surface tension of supercooled water is a fundamental property in various scientific processes. In this study, we perform molecular dynamics simulations with the TIP4P-2005 model to investigate the surface tension of supercooled water down to 220K. Our results show a second inflection point (SIP) in the surface tension at temperature TSIP ≈ 267.5 ± 2.3K. Using an extended IAPWS-E functional fit for the water surface tension, we calculate the surface excess internal-energy and entropy terms of the excess Helmholtz free energy. Similar to prior studies [Wang et al., Phys. Chem. Chem. Phys. 21, 3360 (2019); Gorfer et al., J. Chem. Phys. 158, 054503 (2023)], our results show that the surface tension is governed by two driving forces: a surface excess entropy change above the SIP and a surface excess internal-energy change below it. We study hydrogen-bonding near the SIP because it is the main cause of water's anomalous properties. With decreasing temperature, our results show that the entropy contribution to the surface tension reaches a maximum slightly below the SIP and then decreases. This is because the number of hydrogen bonds increases more slowly below the SIP. Moreover, the strengths and lifetimes of the hydrogen bonds also rise dramatically below the SIP, causing the internal-energy term to dominate the excess surface free energy. Thus, the SIP in the surface tension of supercooled TIP4P-2005 water is associated with an increase in the strengths and lifetimes of hydrogen bonds, along with a decrease in the formation rate (#/K) of new hydrogen bonds.

Impact of Urbanization on Environmental Eminence: Moderating Role of Renewable Energy

In the era of modernization, the movement of the multitude from rural to urban regions all over the globe is rising swiftly. This movement crafts so many socio-economic prospects for the masses. However, in chorus, it has made severe challenges for the eminence of the environment due to a decrease in forestation and the arrangement of more buildings and plants, causing CO2 emissions. It is unmanageable to edge the endurance of urbanization, and the issue is how we can switch its adversative effects on the environment. This study investigated the moderating role of renewable energy consumption in the urbanization-CO2 nexus. For this study, twenty-three of the most urbanized economies from around the world were chosen from 1997 to 2021. Three econometrics techniques are applied for empirical investigation: fixed effect model, robust least square and panel quantile regression with twelve model specifications. The dependent variable is carbon dioxide (CO2) emissions. The explanatory variables are gross fixed capital formation, patent application, inflation, financial development, industrial growth, urbanization and interaction term of renewable energy and urbanization. To check the robustness of empirical findings, we used four different proxies of (CO2) emissions and three different proxies of urbanization. In our empirical findings, patent application, inflation and industrial growth are positively and significantly associated with all proxies of CO2 emissions. While financial development is inversely and significantly allied with CO2 emissions. The impact of all proxies of urbanization is positive and significant on CO2 production. But the moderating effect of renewable energy on environmental depredation is inverse and significant. It suggests using clean and renewable energy and developing the financial sector to improve the eminence of the environment. Our research aligns with the sustainable development goals and the corporate social responsibility stream, making some valuable contributions to the body of previously established research.