This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local thermodynamic properties such as the entropy. Here, we extract this information using a spatially resolved extension of the two-phase thermodynamics method to estimate hydration water entropies based on the local vibrational density of states (3D-2PT). Combined with an analysis of solute–water and water–water interaction energies, this allows us to resolve local contributions to the solvation enthalpy, entropy, and free energy. We use this approach to study effects of ions on their surrounding water hydrogen bond network, its spectrum of intermolecular vibrations, and resulting thermodynamic properties. In the three-dimensional environment of polar and nonpolar functional groups of molecular solutes, we identify distinct hydration water species and classify them by their characteristic vibrational density of states and molecular entropies. In each case, we are able to assign variations in local hydration water entropies to specific changes in the spectrum of intermolecular vibrations. This provides an important link for the thermodynamic interpretation of vibrational spectra that are accessible to far-infrared absorption and Raman spectroscopy experiments. Our analysis provides unique microscopic details regarding the hydration of hydrophobic and hydrophilic functional groups, which enable us to identify interactions and molecular degrees of freedom that determine relevant contributions to the solvation entropy and consequently the free energy.

Objectives:The objective of this study is to compare the shear bond strength (SBS) of stainless steel (SS) orthodontic brackets bonded with four different orthodontic adhesives.Materials and Methods:Eighty newly extracted premolars were bonded to 0.022 SS brackets (Ormco, Scafati, Italy) and equally divided into four groups based on adhesive used: (1) Rely-a-Bond (self-cure adhesive, Reliance Orthodontic Product, Inc., Illinois, USA), (2) Transbond XT (light-cure adhesive, 3M Unitek, CA, USA), (3) Transbond Plus (sixth generation self-etch primer, 3M Unitek, CA, USA) with Transbond XT (4) Xeno V (seventh generation self-etch primer, Dentsply, Konstanz, Germany) with Xeno Ortho (light-cure adhesive, Dentsply, Konstanz, Germany) adhesive. Brackets were debonded with a universal testing machine (Model No. 3382 Instron Corp., Canton, Mass, USA). The adhesive remnant index (ARI) was recordedIn addition, the conditioned enamel surfaces were observed under a scanning electron microscope (SEM).Results:Transbond XT (15.49 MPa) attained the highest bond strength. Self-etching adhesives (Xeno V, 13.51 MPa; Transbond Plus, 11.57 MPa) showed clinically acceptable SBS values and almost clean enamel surface after debonding. The analysis of variance (F = 11.85, P < 0.0001) and Chi-square (χ2 = 18.16, P < 0.05) tests revealed significant differences among groups. The ARI score of 3 (i.e., All adhesives left on the tooth) to be the most prevalent in Transbond XT (40%), followed by Rely-a-Bond (30%), Transbond Plus with Transbond XT (15%), and Xeno V with Xeno Ortho (10%). Under SEM, enamel surfaces after debonding of the brackets appeared porous when an acid-etching process was performed on the surfaces of Rely-a-Bond and Transbond XT, whereas with self-etching primers enamel presented smooth and almost clean surfaces (Transbond Plus and Xeno V group).Conclusion:All adhesives yielded SBS values higher than the recommended bond strength (5.9-7–8 MPa), Seventh generation self-etching primer Xeno V with Xeno Ortho showed clinically acceptable SBS and the least amount of residual adhesive left on the enamel surface after debonding.

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Effects of post-harvest application of two plant growth regulators viz., gibberellic acid (GA 3 ) and benzyl adenine (BA) with sucrose in the vase solution on cell membrane stability and vase life of gladiolus were investigated. The vase solution treatment combinations of GA 3 and BA with sucrose significantly increased the membrane stability index and enhanced the vase life as compared to the sucrose alone treatments or the controls. Vase solution treatment of GA 3 (50 mg l -1 ), followed by BA (50 mg l -1 ) with sucrose (50 g l -1 ) significantly increased solution uptake, fresh weight and dry weight of cut spikes. The same treatments also enhanced the concentration of reducing and nonreducing sugars in gladioli petals 4 days after treatment (DAT). Cut spikes in vase solution enriched with 50 mg l -1 GA 3 + 50 g l -1 sucrose showed higher antioxidative enzyme activities of superoxide dismutase (SOD) and glutathione reductase (GR), lower lipoxygenase (LOX) activity and lipid peroxidation (measured as TBARS). Petal membrane stability index was also highest in cut spikes 6 DAT with 50 mg l -1 GA 3 + 50 g l -1 sucrose vase solution. Treatment of gladiolus cut spikes with 50 mg l -1 GA 3 + 50 g l -1 sucrose vase solution showed two fold increase in vase life and improved flower quality with a higher number of open flower per spike at any one time. These results suggest that post-harvest application of GA 3 (50 mg l -1 ) with sucrose (50 g l -1 ) maintains higher spike fresh and dry weight, improves anti-oxidative defence, stabilizes membrane integrity leading to a delay in petal cell death.