Free energy surface of ST2 water near the liquid-liquid phase transition

A horizontal electrohydrodynamic (EHD) liquid bridge (also known as a “floating water bridge”) is a phenomenon that forms when high voltage DC (kV·cm−1) is applied to pure water in two separate beakers. The bridge, a free-floating connection between the beakers, acts as a cylindrical lens and refracts light. Using an interferometric set-up with a line pattern placed in the background of the bridge, the light passing through is split into a horizontally and a vertically polarized component which are both projected into the image space in front of the bridge with a small vertical offset (shear). Apart from a 100 Hz waviness due to a resonance effect between the power supply and vortical structures at the onset of the bridge, spikes with an increased refractive index moving through the bridge were observed. These spikes can be explained by an electrically induced liquid–liquid phase transition in which the vibrational modes of the water molecules couple coherently.

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Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be6B11− Fluxional Cluster

Materials ◽

10.3390/ma14010112 ◽

2020 ◽

Vol 14 (1) ◽

pp. 112

Author(s):

Carlos Emiliano Buelna-Garcia ◽

José Luis Cabellos ◽

Jesus Manuel Quiroz-Castillo ◽

Gerardo Martinez-Guajardo ◽

Cesar Castillo-Quevedo ◽

...

Keyword(s):

Free Energy ◽

Infrared Spectrum ◽

Infrared Spectra ◽

Thermal Effects ◽

Global Minimum ◽

Energy Surface ◽

Weighted Sums ◽

Free Energy Surface ◽

Temperature Dependent ◽

Relative Population

The starting point to understanding cluster properties is the putative global minimum and all the nearby local energy minima; however, locating them is computationally expensive and difficult. The relative populations and spectroscopic properties that are a function of temperature can be approximately computed by employing statistical thermodynamics. Here, we investigate entropy-driven isomers distribution on Be6B11− clusters and the effect of temperature on their infrared spectroscopy and relative populations. We identify the vibration modes possessed by the cluster that significantly contribute to the zero-point energy. A couple of steps are considered for computing the temperature-dependent relative population: First, using a genetic algorithm coupled to density functional theory, we performed an extensive and systematic exploration of the potential/free energy surface of Be6B11− clusters to locate the putative global minimum and elucidate the low-energy structures. Second, the relative populations’ temperature effects are determined by considering the thermodynamic properties and Boltzmann factors. The temperature-dependent relative populations show that the entropies and temperature are essential for determining the global minimum. We compute the temperature-dependent total infrared spectra employing the Boltzmann factor weighted sums of each isomer’s infrared spectrum and find that at finite temperature, the total infrared spectrum is composed of an admixture of infrared spectra that corresponds to the spectra of the lowest-energy structure and its isomers located at higher energies. The methodology and results describe the thermal effects in the relative population and the infrared spectra.

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The Influence of Starch Origin on the Properties of Starch Films: Packaging Performance

Materials ◽

10.3390/ma14051146 ◽

2021 ◽

Vol 14 (5) ◽

pp. 1146

Author(s):

Zuzanna Żołek-Tryznowska ◽

Alicja Kałuża

Keyword(s):

Tensile Strength ◽

Free Energy ◽

Surface Free Energy ◽

Food Packaging ◽

Energy Surface ◽

Free Energy Surface ◽

Casting Method ◽

Starch Solution ◽

Film Properties ◽

Starch Films

Starch films can be used as materials for food packaging purposes. The goal of this study is to compare how the starch origin influence the selected starch film properties. The films were made from various starches such as that from maize, potato, oat, rice, and tapioca using 50%w of glycerine as a plasticizer. The obtained starch-based films were made using the well-known casting method from a starch solution in water. The properties of the films that were evaluated were tensile strength, water vapour transition rate, moisture content, wettability, and their surface free energy. Surface free energy (SFE) and its polar and dispersive components were calculated using the Owens-Wendt-Rabel-Kaelbe approach. The values of SFE in the range of 51.64 to 70.81 mJ∙m−2 for the oat starch-based film and the maize starch-based film. The films revealed worse mechanical properties than those of conventional plastics for packaging purposes. The results indicated that the poorest tensile strength was exhibited by the starch-based films made from oat (0.36 MPa) and tapioca (0.78 MPa) and the greatest tensile strength (1.49 MPa) from potato.

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