Ultra-light-weight microwave X-band EMI shielding or RAM material made from sustainable pyrolysed cork templates.

Cork is a renewable and sustainable material, highly porous and lightweight. We valorised waste cork and recycled wine stoppers to make pyrolysed/carbonised solid cork, for use as economic and sustainable microwave (MW) absorbers at the microwave X-band (8-12 GHz), without binder or additives. Although cork is already a very lightweight material (0.16 g cm-3), the pyrolysed cork is five-times less dense at 0.031 g cm-3, was amorphous graphitic carbon, and had an excellent shielding effectiveness (SET) of -18 to -38 dB, depending on thickness, with attenuation of the electromagnetic energy through internal reflection within the cellular cork structure. Furthermore, this ultra-light-weight material has an extremely high MW specific shielding effectiveness or efficiency (SSE), between -640 to -1235 dB g-1 cm3 over the entire X-band range, depending on thickness (3.0-8.6 mm), one of the highest reported for any pure carbon material, this upper value being more than twice that of any previously reported graphite-based foams.

Robocasting of 3D printed and sintered ceria scaffold structures with hierarchical porosity for solar thermochemical fuel production from the splitting of CO2.

We report the first ever robocast (additive manufacturing/3D printing) sintered ceria scaffolds, and explore their use for the production of renewable fuels via solar thermochemical fuel production (STFP, water and carbon dioxide splitting using concentrated solar energy). CeO2 catalyst scaffolds were fabricated as 50 mm diameter discs (struts and voids ∼500 µm), sintered at 1450 °C, with specific surface area of 1.58 m2 g-1. These scaffolds have hierarchical porosity, consisting of the macroporous scaffold structure combined with nanoscale porosity within the ceria struts, with mesopores <75 Å and an average pore size of ∼4 nm, and microporosity <2 nm with a microporous surface area of 0.29 m2 g-1. The ceria grains were ≤500 nm in diameter after sintering. STFP testing was carried out via thermogravimetric analysis (TGA) with reduction between 1050-1400 °C under argon, and oxidation at 1050 °C with 50% CO2, gave rapid CO production during oxidation, with high peak CO production rates (0.436 µmol g-1 s-1, 0.586 ml g-1 min-1), for total CO yield of 78 µmol g-1 (1.747 ml g-1). 90% CO was obtained after just 10 min of oxidation, comparing well to reticulated ceria foams, this CO production rate being an order of magnitude greater than that for ceria powders when tested at similar temperatures.

Unravelling the Affinity of Alkali-Activated Fly Ash Cubic Foams towards Heavy Metals Sorption.

In this work, alkali-activated fly ash-derived foams were produced at room temperature by direct foaming using aluminum powder. The 1 cm3 foams (cubes) were then evaluated as adsorbents to extract heavy metals from aqueous solutions. The foams' selectivity towards lead, cadmium, zinc, and copper ions was evaluated in single, binary, and multicomponent ionic solutions. In the single ion assays, the foams showed much higher affinity towards lead, compared to the other heavy metals; at 10 ppm, the removal efficiency reached 91.9% for lead, 83.2% for cadmium, 74.6% for copper, and 64.6% for zinc. The greater selectivity for lead was also seen in the binary tests. The results showed that the presence of zinc is detrimental to cadmium and copper sorption, while for lead it mainly affects the sorption rate, but not the ultimate removal efficiency. In the multicomponent assays, the removal efficiency for all the heavy metals was lower than the values seen in the single ion tests. However, the superior affinity for lead was preserved. This study decreases the existing knowledge gap regarding the potential of alkali-activated materials to act as heavy metals adsorbents under different scenarios.

Pseudocapacitive behaviour in sol-gel derived electrochromic titania nanostructures.

Nanostructured thin films are widely investigated for application in multifunctional devices thanks to their peculiar optoelectronic properties. In this work anatase TiO2 nanoparticles (average diameter 10 nm) synthesised by a green aqueous sol-gel route are exploited to fabricate optically active electrodes for pseudocapacitive-electrochromic devices. In our approach, highly transparent and homogeneous thin films having a good electronic coupling between nanoparticles are prepared. These electrodes present a spongy-like nanostructure in which the dimension of native nanoparticles is preserved, resulting in a huge surface area. Cyclic voltammetry studies reveal that there are significant contributions to the total stored charge from both intercalation capacitance and pseudocapacitance, with a remarkable 50% of the total charge deriving from this second effect. Fast and reversible colouration occurs, with an optical modulation of ∼60% in the range of 315-1660 nm, and a colouration efficiency of 25.1 cm2 C-1 at 550 nm. This combination of pseudocapacitance and electrochromism makes the sol-gel derived titania thin films promising candidates for multifunctional 'smart windows'.

Highly efficient lead extraction from aqueous solutions using inorganic polymer foams derived from biomass fly ash and metakaolin.

This work reports a simple and safe, but powerful, route to depollute lead-containing aqueous solutions. Inorganic polymer foams (cm-size) were used as bulk-type adsorbents. The influence of the specimens' porosity and activator molarity on the foams' physical properties and on their lead extraction ability was studied. Then, the best performing samples were deeply evaluated as lead adsorbents by studying the impact of pH, lead concentration, contact time, ionic strength and solution volume. Lead sorption kinetics is strongly affected by the pollutant concentration, pH and the solution ionic strength. Under the most favourable conditions the foams showed an impressive removal capacity (105.9 mg/g at pH 5, 23 °C, C0 = 800 ppm, deionised water), surpassing all other reported values on the use of bulk-type inorganic polymers. The foams' lead uptake is 2.3 times higher than the previous best performing bulk-type specimens (mm-size spheres), and sorption is 12.5-15 times faster. The foams can be easily regenerated using mild acidic conditions, and then reused as adsorbent, suggesting that the main adsorption mechanism is ion exchange.

Films of chitosan and natural modified hydroxyapatite as effective UV-protecting, biocompatible and antibacterial wound dressings.

Chitosan is a natural polysaccharide widely used in biomedicine, for instance for wound dressing. Hydroxyapatite is a very bioactive calcium phosphate which, if modified with an appropriate element (iron Fe), can also have UV-absorbing properties. In this work, we report the study of films of chitosan incorporated with iron-modified hydroxyapatite of natural origin (from cod fish bones); this combination led to an innovative chitosan-based material with excellent and advanced functional properties. The films showed very high UV absorption (Ultraviolet Protection Factor (UPF) value higher than 50). This is the first time that a chitosan-based material has shown such high UV protection properties. The films also showed to be non-cytotoxic, and possessed antimicrobial activity towards both Gram-positive and negative strains. Their mechanical properties, optimised with an experimental design approach, confirmed their potential use as multifunctional wound dressing, capable of reducing bacterial infections and, at the same time, protecting from UV light.

A Review of Solar Thermochemical CO2 Splitting Using Ceria-Based Ceramics With Designed Morphologies and Microstructures.

This review explores the advances in the synthesis of ceria materials with specific morphologies or porous macro- and microstructures for the solar-driven production of carbon monoxide (CO) from carbon dioxide (CO2). As the demand for renewable energy and fuels continues to grow, there is a great deal of interest in solar thermochemical fuel production (STFP), with the use of concentrated solar light to power the splitting of carbon dioxide. This can be achieved in a two-step cycle, involving the reduction of CeO2 at high temperatures, followed by oxidation at lower temperatures with CO2, splitting it to produce CO, driven by concentrated solar radiation obtained with concentrating solar technologies (CST) to provide the high reaction temperatures of typically up to 1,500°C. Since cerium oxide was first explored as a solar-driven redox material in 2006, and to specifically split CO2 in 2010, there has been an increasing interest in this material. The solar-to-fuel conversion efficiency is influenced by the material composition itself, but also by the material morphology that mostly determines the available surface area for solid/gas reactions (the material oxidation mechanism is mainly governed by surface reaction). The diffusion length and specific surface area affect, respectively, the reduction and oxidation steps. They both depend on the reactive material morphology that also substantially affects the reaction kinetics and heat and mass transport in the material. Accordingly, the main relevant options for materials shaping are summarized. We explore the effects of microstructure and porosity, and the exploitation of designed structures such as fibers, 3-DOM (three-dimensionally ordered macroporous) materials, reticulated and replicated foams, and the new area of biomimetic/biomorphous porous ceria redox materials produced from natural and sustainable templates such as wood or cork, also known as ecoceramics.

Cytotoxicity and bioactivity assessments for Cu2+ and La3+ doped high-silica sol-gel derived bioglasses: The complex interplay between additive ions revealed.

We show the influence of two functional ions (Cu2+ and La3+ ), incorporated into a quaternary (Si, Ca, Na, P) sol-gel derived bioactive glass system, on its particle size, cytotoxicity, and bioactivity. By doping the parent glass with the two ions in singular or combined forms, 15 doped glasses were prepared by a rapid sol-gel technique. The influence of the combined doping on the particle size and cell viability was successfully evaluated by the aid of signal-to-noise-ratio (S/N), using Taguchi analysis. This allowed us to analyze the complex interplay of effects between these ions, and the marked differences in biocompatibility between the three cell types studied. Cu addition had a significant effect on reducing the glass particle size, while both increased density. Cell viability was significantly improved for some doping combinations, demonstrating that while combined Cu-La doping was beneficial for biocompatibility with lymphoblasts, individual high-Cu or low-La doping was better with fibroblasts, and either high-Cu or low-La doping, or certain combined Cu-La combinations, were the optimum for osteoblasts. However, the bioactivity of doped samples was generally similar to that of the parent glass, although both La, and particularly Cu, did appear to aid dissolution of ions when immersed in SBF, act as glass modifiers, and encourage HAp crystallization. The results reveal that potential synergistic benefits can be obtained by combining the effects on the mean particle size, density, cytotoxicity, and bioactivity of the glasses. The greatly improved biocompatibility of some of the doped glasses makes them promising candidates for biomedical applications.

Robocasting of Cu2+ & La3+ doped sol-gel glass scaffolds with greatly enhanced mechanical properties: Compressive strength up to 14 MPa.

This research details the successful fabrication of scaffolds by robocasting from high silica sol-gel glass doped with Cu2+ or La3+. The parent HSSGG composition within the system SiO2-CaO-Na2O-P2O5 [67% Si - 24% Ca - 5% Na - 4% P (mol%)] was doped with 5 wt% Cu2+ or La3+ (Cu5 and La5). The paper sheds light on the importance of copper and lanthanum in improving the mechanical properties of the 3-D printed scaffolds. 1 h wet milling was sufficient to obtain a bioglass powder ready to be used in the preparation of a 40 vol% solid loading paste suitable for printing. Moreover, Cu addition showed a small reduction in the mean particle size, while La exhibited a greater reduction, compared with the parent glass. Scaffolds with macroporosity between 300 and 500 µm were successfully printed by robocasting, and then sintered at 800 °C. A small improvement in the compressive strength (7-18%) over the parent glass accompanied the addition of La. However, a much greater improvement in the compressive strength was observed with Cu addition, up to 221% greater than the parent glass, with compressive strength values of up to ∼14 MPa. This enhancement in compressive strength, around the upper limit registered for human cancellous bones, supports the potential use of this material in biomedical applications. STATEMENT OF SIGNIFICANCE: 3D porous bioactive glass scaffolds with greatly improved compressive strength were fabricated by robocasting from a high silica sol-gel glasses doped with Cu2+ or La3+. In comparison to the parent glass, the mechanical performance of scaffolds was greatly improved by copper-doping (>220%), while a modest increase of ∼9% was registered for lanthanum-doping. Doping ions (particularly La3+) acted as glass modifiers leading to less extents of silica polymerisation. This favoured the milling of the glass powders and the obtaining of smaller mean particle sizes. Pastes with a high solid loading (40 vol%) and with suitable rheological properties for robocasting were prepared from all glass powders. Scaffolds with dimensions of 3 × 3 × 4 mm and macro-pore sizes between 300 and 500 µm were fabricated.

Innovative application for bauxite residue: Red mud-based inorganic polymer spheres as pH regulators.

In this study, and for the first time, red mud (RM)-based geopolymer spheres were synthesised, with varying porosity and RM content, and then their use as pH regulators was evaluated. The aluminosilicate sources of these inorganic polymers were 100% waste-based, consisting of a mixture of RM and fly ash wastes. Geopolymer spheres containing up to 60 wt.% RM were successfully produced, while higher RM contents distorted the specimens' spherical shape. Results showed that alkalis leaching from the spheres over time can be controlled by their porosity, while the RM content induces only minor changes to leaching. The RM-based spheres leached up to 0.0237 mol/dm3g of OH- ions from their structure, this being among the highest values ever reported for geopolymers. This allowed a continuous and prolonged pH buffer capacity with narrow pH decay over the 28 days (2.4 pH units), suggesting the use of the RM-based spheres as pH buffering materials in wastewater treatment and anaerobic digestion systems.

Enhanced bioactivity of a rapidly-dried sol-gel derived quaternary bioglass.

Novel quaternary (67Si-24Ca-10Na-8P) glass powders were successfully synthesised by sol-gel followed by two alternative drying schedules, conventional drying (CD) and an innovative fast drying (FD) process (200 times quicker). The glasses were thermally stabilised at 550 °C, and then characterised by different complementary techniques. The samples showed very similar silica network structures, with the FD one having slightly lower degree of polymerisation than the CD sample. This less polymerised, more open, network structure exhibited an improved bioactivity in simulated body fluid (SBF), probably also due to the apparent presence of poorly crystalline HAp in the stabilised glass powder. In contrast, the CD glass exhibited an unwanted secondary crystalline silica phase. Both glasses showed excellent biomineralisation upon immersion in SBF, being more pronounced in the case of FD with clear evidence of HAp formation after 4 h, while equivalent signs in the CD samples were only noticed after longer immersion periods between 8 h and 1 week.

Stress induced magnetic-domain evolution in magnetoelectric composites.

Local observation of the stress mediated magnetoelectric (ME) effect in composites has gained a great deal of interest over the last decades. However, there is an apparent lack of rigorous methods for a quantitative characterization of the ME effect at the local scale, especially in polycrystalline microstructures. In the present work, we address this issue by locally probing the surface magnetic state of barium titante-hexagonal barium ferrite (BaTiO3-BaFe12O19) ceramic composites using magnetic force microscopy (MFM). The effect of the piezoelectrically induced local stress on the magnetostrictive component (BaFe12O19, BaM) was observed in the form of the evolution of the magnetic domains. The local piezoelectric stress was induced by applying a voltage to the neighboring BaTiO3 grains, using a conductive atomic force microscopy tip. The resulting stochastic evolution of magnetic domains was studied in the context of the induced magnetoelastic anisotropy. In order to overcome the ambiguity in the domain changes observed by MFM, certain generalizations about the observed MFM contrast are put forward, followed by application of an algorithm for extracting the average micromagnetic changes. An average change in domain wall thickness of 50 nm was extracted, giving a lower limit on the corresponding induced magnetoelastic anisotropy energy. Furthermore, we demonstrate that this induced magnetomechanical energy is approximately equal to the K1 magnetocrystalline anisotropy constant of BaM, and compare it with a modeled value of applied elastic energy density. The comparison allowed us to judge the quality of the interfaces in the composite system, by roughly gauging the energy conversion ratio.

Synthesis and bioactivity assessment of high silica content quaternary glasses with Ca: P ratios of 1.5 and 1.67, made by a rapid sol-gel process.

Sol-gel glasses in quaternary silica-sodium-calcium-phosphorous systems have been synthesized using a rotary evaporator for rapid drying without ageing. This novel fast drying method drastically decreases the total drying and ageing time from several weeks to only 1 hour, thus overcoming a serious drawback in sol-gel preparation procedures for bioglasses. This work investigates the bioactivity behavior of two glasses synthesized by this fast method, with Ca:P ratios of 1.5, and 1.67. X-ray diffraction (XRD), Inductive coupled plasma, Fourier-transform infrared, and Raman spectroscopy were used to confirm the bioactivity of the synthesized powders. MAS-NMR was also used to assess the degree of silica polymerization. The composition with a higher Ca:P = 1.67 ratio showed better bioactivity in comparison to the one with Ca:P = 1.5, which exhibited little bio-response with up to 4 weeks of immersion in SBF (simulated body fluid). It was also found that an orbital agitation rate of 120 rpm favors the interfacial bio-mineralization reactions, promoting the formation of a crystalline hydroxyapatite (HAp) layer at the surface of the (Ca:P = 1.67) composition after 2 weeks immersion in SBF. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 106A: 510-520, 2018.

One-Step Synthesis, Structure, and Band Gap Properties of SnO2 Nanoparticles Made by a Low Temperature Nonaqueous Sol-Gel Technique.

Because of its electrically conducting properties combined with excellent thermal stability and transparency throughout the visible spectrum, tin oxide (SnO2) is extremely attractive as a transparent conducting material for applications in low-emission window coatings and solar cells, as well as in lithium-ion batteries and gas sensors. It is also an important catalyst and catalyst support for oxidation reactions. Here, we describe a novel nonaqueous sol-gel synthesis approach to produce tin oxide nanoparticles (NPs) with a low NP size dispersion. The success of this method lies in the nonhydrolytic pathway that involves the reaction between tin chloride and an oxygen donor, 1-hexanol, without the need for a surfactant or subsequent thermal treatment. This one-pot procedure is carried out at relatively low temperatures in the 160-260 °C range, compatible with coating processes on flexible plastic supports. The NP size distribution, shape, and dislocation density were studied by powder X-ray powder diffraction analyzed using the method of whole powder pattern modeling, as well as high-resolution transmission electron microscopy. The SnO2 NPs were determined to have particle sizes between 3.4 and 7.7 nm. The reaction products were characterized using liquid-state 13C and 1H nuclear magnetic resonance (NMR) that confirmed the formation of dihexyl ether and 1-chlorohexane. The NPs were studied by a combination of 13C, 1H, and 119Sn solid-state NMR as well as Fourier transform infrared (FTIR) and Raman spectroscopy. The 13C SSNMR, FTIR, and Raman data showed the presence of organic species derived from the 1-hexanol reactant remaining within the samples. The optical absorption, studied using UV-visible spectroscopy, indicated that the band gap (E g) shifted systematically to lower energy with decreasing NP sizes. This unusual result could be due to mechanical strains present within the smallest NPs perhaps associated with the organic ligands decorating the NP surface. As the size increased, we observed a correlation with an increased density of screw dislocations present within the NPs that could indicate relaxation of the stress. We suggest that this could provide a useful method for band gap control within SnO2 NPs in the absence of chemical dopants.

Erratum: One-Step Synthesis, Structure, and Band Gap Properties of SnO2 Nanoparticles Made by a Low Temperature Nonaqueous Sol-Gel Technique.

[This corrects the article DOI: 10.1021/acsomega.8b02122.].

Novel route for rapid sol-gel synthesis of hydroxyapatite, avoiding ageing and using fast drying with a 50-fold to 200-fold reduction in process time.

We have developed an innovative, rapid sol-gel method of producing hydroxyapatite nanopowders that avoids the conventional lengthy ageing and drying processes (over a week), being 200 times quicker in comparison to conventional aqueous sol-gel preparation, and 50 times quicker than ethanol based sol-gel synthesis. Two different sets of experimental conditions, in terms of pH value (5.5 and 7.5), synthesis temperature (45 and 90°C), drying temperature (60 and 80°C) and calcination temperature (400 and 700°C) were explored. The products were characterised by X-ray diffraction (XRD) Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and specific surface area (SSA) measurements. Pure hydroxyapatite (Ca10(PO4)6(OH)2, HAp) was obtained for the powders synthesised at pH7.5 and calcined at 400°C, while biphasic mixtures of HAp/ß-tricalcium phosphate (ß-Ca3(PO4)2, TCP) were produced at pH5.5 and (pH7.5 at elevated temperature). The novel rapid drying was up to 200 times faster than conventional drying, only needing 1h with no prior ageing step, and favoured the formation of smaller/finer nanopowders, while producing pure HAp or phase mixtures virtually identical to those obtained from the slow conventional drying method, despite the absence of a slow ageing process. The products of this novel rapid process were actually shown to have smaller crystallite sizes and larger SSA, which should result in increased bioactivity.

Smallest Bimetallic CoPt3 Superparamagnetic Nanoparticles.

We present for the first time a nonaqueous sol-gel route to produce ultrasmall (<2 nm) magnetic bimetallic CoPt3 nanoparticles (NPs). The one-pot procedure is carried out at low temperature (180 °C) using benzyl alcohol, acting as both reducing agent and solvent. The highly monodisperse CoPt3 NPs were investigated with innovative advanced X-ray methods (whole powder pattern modeling), HR-STEM, XPS, and SQUID magnetometry. XPS showed Co was mostly in metallic form, but with a very small amount of CoO on the NP surface. The spherical NPs had an ultrasmall diameter of 1.6 nm and could self-assemble in aligned linear chains, or nanobelts, of single NPs. They are superparamagnetic, with blocking temperature of ∼20 K and coercivity at 10 K of 27.9 kA m-1 (∼350 Oe). However, there is evidence of a second magnetic phase (probably CoO) in the ZFC magnetization curve, which enhances their magnetization values, without significantly affecting their superparamagnetism.

Local manifestations of a static magnetoelectric effect in nanostructured BaTiO3-BaFe12O9 composite multiferroics.

A study on magnetoelectric phenomena in the barium titanate-barium hexaferrite (BaTiO3-BaFe12O19) composite system, using high resolution techniques including switching spectroscopy piezoresponse force microscopy (SSPFM) and spatially resolved confocal Raman microscopy (CRM), is presented. It is found that both the local piezoelectric coefficient and polarization switching parameters change on the application of an external magnetic field. The latter effect is rationalized by the influence of magnetostrictive stress on the domain dynamics. Processing of the Raman spectral data using principal component analysis (PCA) and self-modelling curve resolution (SMCR) allowed us to achieve high resolution phase distribution maps along with separation of average and localized spectral components. A significant effect of the magnetic field on the Raman spectra of the BaTiO3 phase has been revealed. The observed changes are comparable with the classical pressure dependent studies on BaTiO3, confirming the strain mediated character of the magnetoelectric coupling in the studied composites.

Characterization and antimicrobial properties of food packaging methylcellulose films containing stem extract of Ginja cherry.

BACKGROUND: Food contamination and spoilage is a problem causing growing concern. To avoid it, the use of food packaging with appropriate characteristics is essential; ideally, the packaging should protect food from external contamination and exhibit antibacterial properties. With this aim, methylcellulose (MC) films containing natural extracts from the stems of Ginja cherry, an agricultural by-product, were developed and characterized. RESULTS: The antibacterial activity of films was screened by the disc diffusion method and quantified using the viable cell count assay. The films inhibited the growth of both Gram-positive and Gram-negative strains (Listeria innocua, methicillin-sensitive Staphylococcus aureus, methicillin-resistant S. aureus, Salmonella Enteritidis, Escherichia coli). For the films with lower extract content, effectiveness against the microorganisms depended on the inoculum concentration. Scanning electron microscope images of the films showed that those containing the extracts had a smooth and continuous structure. UV-visible spectroscopy showed that these materials do not transmit light in the UV. CONCLUSION: This study shows that MC films containing agricultural by-products, in this case Ginja cherry stem extract, could be used to prevent food contamination by relevant bacterial strains and degradation by UV light. Using such materials in food packaging, the shelf life of food products could be extended while utilizing an otherwise wasted by-product.

Molecular modeling of the piezoelectric effect in the ferroelectric polymer poly(vinylidene fluoride) (PVDF).

In this work, computational molecular modeling and exploration was applied to study the nature of the negative piezoelectric effect in the ferroelectric polymer polyvinylidene fluoride (PVDF), and the results confirmed by actual nanoscale measurements. First principle calculations were employed, using various quantum-chemical methods (QM), including semi-empirical (PM3) and various density functional theory (DFT) approaches, and in addition combined with molecular mechanics (MM) methods in complex joint approaches (QM/MM). Both PVDF molecular chains and a unit cell of crystalline ß-phase PVDF were modeled. This computational molecular exploration clearly shows that the nature of the so-called negative piezo-electric effect in the ferroelectric PVDF polymer has a self-consistent quantum nature, and is related to the redistribution of the electron molecular orbitals (wave functions), leading to the shifting of atomic nuclei and reorganization of all total charges to the new, energetically optimal positions, under an applied electrical field. Molecular modeling and first principles calculations show that the piezoelectric coefficient d 33 has a negative sign, and its average values lies in the range of d 33 ~ -16.6 to -19.2 pC/N (or pm/V) (for dielectric permittivity ε = 5) and in the range of d 33 ~ -33.5 to -38.5 pC/N (or pm/V) (for ε = 10), corresponding to known data, and allowing us to explain the reasons for the negative sign of the piezo-response. We found that when a field is applied perpendicular to the PVDF chain length, as polarization increases the chain also stretches, increasing its length and reducing its height. For computed value of ε ~ 5 we obtained a value of d31 ~ +15.5 pC/N with a positive sign. This computational study is corroborated by measured nanoscale data obtained by atomic force and piezo-response force microscopy (AFM/PFM). This study could be useful as a basis for further insights into other organic and molecular ferroelectrics.