Na-montmorillonite clay as thermal energy storage material

Sodium montmorillonite (Na-M) was investigated as an energy storage material. The study was conducted through the adsorption isotherms, infrared (IR) spectroscopic and differential thermal analysis (DTA). The clay systems were subjected to different preheating temperature, 125, 160, and 200°C, before subjecting the clay to the adsorption process carried out. The adsorptive capacities of Na-M ranged between 0.12 and 0.48 g H₂O/g of dry clay, depending on the preheating conditions of the clay. The stored energy of Na-M 781 cal/g when the clay preheated to 200°C, at which the clay has lost all the water molecules that could be evaporated, and become, therefore, able to adsorb the maximum amount of water vapor allowed. Na-M, when appropriately set, could be considered as an energy storage material.     

Preparation and mechanical properties of thermal energy storage microcapsules

A series of heat energy storage microcapsules was prepared using melamine-formaldehyde resin as the shell material and the mechanical properties of the shell were investigated. A phase change material whose melting point was 24 °C was used as core and the quantity of heat involved in phase transition was 225.5 J/g. Average diameter of the microcapsules varied from 5 to 10 μm, and the globular surface was smooth and compact. The mechanical properties of the shell were evaluated by observing the surface morphological structure change after application of pressure by means of scanning electron microscopy. When the mass ratio of the core and shell material is 3:1, a yield point of about 1.1×10⁵ Pa was found and when the compression was increased beyond this point the microcapsules showed plastic behavior. This has been attributed to the cross-link density and to the high degree of reaction of the shell material. Different yield points subsequently reflected differences in the mechanical behavior. It was also found that the mechanical intensity of double-shell microcapsules was better than that of single shelled ones.     

Perspective on antiferroelectrics for energy storage and conversion applications

As a close relative of ferroelectricity,antiferroelectricity has received a recent resurgence of interest driven by technological aspirations in energy-efficient applications,such as energy storage capacitors,solid-state cooling devices,explosive energy conversion,and displacement transducers.Though prolonged efforts in this area have led to certain progress and the discovery of more than 100 antiferroelectric materials over the last 70 years,some scientific and technological issues remain unresolved.Herein,we provide perspectives on the development of antiferroelectrics for energy storage and conversion applications,as well as a comprehensive understanding of the structural origin of antiferroelectricity and field-induced phase transitions,followed by design strategies for new lead-free antiferroelectrics.We also envision unprecedented challenges in the development of promising antiferroelectric materials that bridge materials design and real applications.Future research in these directions will open up new possibilities in resolving the mystery of antiferroelectricity,provide opportunities for comprehending structure-property correlation and developing antiferroelectric/ferroelectric theories,and suggest an approach to the manipulation of phase transitions for real-world applications.     

Synthesis and thermal properties of poly(styrene-co-acrylonitrile)-graft-polyethylene glycol copolymers as novel solid–solid phase change materials for thermal energy storage

A novel poly(styrene-co-acrylonitrile)-graft-polyethylene glycol(SAN-g-PEG) copolymer was synthesized as new solid–solid phase change materials(SSPCMs) by grafting PEG to the main chain of poly(styrene-co-acrylonitrile). The chemical structure of the SAN-g-PEG was confirmed by the Fourier transform infrared(FT-IR) and proton nuclear magnetic resonance(1H NMR) spectroscopy techniques. The thermal energy storage properties and the storage durability of the SAN-g-PEG were investigated by differential scanning calorimetry(DSC). The SAN-g-PEG was endowed with the solid–solid phase transition temperatures within the range of 23–36 8C and the latent heat enthalpy ranged from 66.8 k J/kg to 68.3 k J/kg. Thermal cycling tests revealed that the SAN-g-PEG kept great heat storage durability after 1000 thermal cycles. The thermal stability was evaluated by a thermal gravity analysis(TGA), and the initial decomposition temperature(Td) of SAN-g-PEG is 350 8C, which proves that the SAN-g-PEG possessed good thermal stability.     

Approximate calculation of the correlation energy for the closed and open shells

A formula is derived for the approximate calculation of the correlation energy of both open and closed shell systems. The formula integrates a functional of the one- and two-electron density matrices, obtained from a wavefunction built up by one or several Slater determinants.Some test calculations on the ground state of diatomic molecules at several internuclear distances and on many excited states of atoms and molecules show the goodness of this method.     

面向能源领域的石墨烯研究

化石能源枯竭以及地球环境污染已经成为并且在未来相当长一段时期内都将是人类面临的最严峻的危机之一.因此,寻找清洁的替代能源形式、有效的能量存储方式以及高效的能源利用途径是目前科学研究的热点.自从其高质量样品被制备和研究以来,石墨烯一直吸引着全世界科研工作者的兴趣;它的一系列独特的物理化学性质,为其在能源领域的应用提供了无限前景.本文对石墨烯在能源领域的最新研究进展以及其工业化应用作了简要综述,具体内容包括石墨烯材料在以下领域的应用：能源储存器件类,如超级电容器和锂离子电池;能源转化装置类,如燃料电池和太阳能电池.     

常低温相变储热材料的研究和应用

将常低温相变储热材料分类,介绍了常低温相变储热材料的种类及各自特点,对固-液相变、固-固相变储热材料的性能、优缺点和应用进行了讨论,讲述了目前人们针对常低温相变储热材料的缺陷采取的解决方法。     

Effectiveness of the H-root method for determining adsorption isotherms of protein-salt systems in open micro-channels

The application of the H-root method (HRM) for predicting isotherm data for protein-salt systems in open-channel chromatographs is presented. HRM mainly consists of performing a regression of the chromatographic response of a system in order to predict the isotherms of the solutes. The method is applicable to proteins with Type I (Langmuir) isotherms. HRM enables a quick determination of the effects of salt on protein isotherms, to facilitate the development of preparative separation protocols of trace proteins in open micro-channel systems. Two configurations were investigated: micro open parallel plate system (microOPPS) and micro open tubular system (microOTS). The effectiveness of HRM was evaluated by simulating the behavior of these open-channel systems with mass-transfer effects included. The influence of operating and geometrical parameters was determined with a detailed parametric study. It was found that HRM can give good estimates of the adsorption isotherms in both micro-channel systems. This is primarily attributed to efficient mass transfer, which ensured correspondence to the equilibrium assumption of HRM. In general, the microOTS was found to give more accurate predictions than the microOPPS. This is attributed to the smooth circular perimeter of flow. Nevertheless, the difference in accuracy is generally insignificant, and with the proper selection of operating conditions, both systems are well suited for HRM.     

Ab initio simulations of liquid electrolytes for energy conversion and storage

Understanding physicochemical properties of liquid electrolytes is essential for predicting and optimizing device performance for a wide variety of emerging energy technologies, including photoelectrochemical water splitting, supercapacitors, and batteries. In this work, we review recent progress and open challenges in predicting structural, dynamical, and electronic properties of the liquids using first-principles approaches. We briefly summarize the basic concepts of first-principles molecular dynamics (FPMD), and we discuss how FPMD methods have enriched our understanding of a number of liquids, including aqueous solutions, organic electrolytes and ionic liquids. We also discuss technical challenges in extending FPMD simulations to the study of liquid electrolytes in more complex environments, including the interface between electrolytes and electrodes, which is a key component in many energy storage and conversion systems.     

The effect of ionization and CH3 ligand for hydrogen storage in Co‐ and Ni‐based organometallic compounds

Maximum capacities of the hydrogen storage in organometallic compounds consisting of Co and Ni atoms bound to C_mH_m ring (m = 4, 5; capped type) were, respectively, found as 3.48 and 3.49 wt % (Guo et al., Struct Chem, 2009, 20, 1107). Here, we extend this study to structures having a transition metal (TM) inserted in C_mH_m ring (inserted type), having TM located on either a C₄H or a C₅H molecule, and the CH₃ ligand bound to the organometallic compounds. We find that for the CoC₄H₄ and NiC₄H₄ complexes, the capped types are 1.39 eV and 1.41 eV higher in energy than the inserted types, respectively, while the ground states for CoC₅H₅ and NiC₅H₅ complexes are found to be the capped type, which are lower than the inserted types, respectively, by 1.27 eV and 1.31 eV. The maximum capacity of hydrogen storage reached 5.13 wt % for both of CoC₄H(H₂)₃ complex and the inserted‐type CoC₄H₄(H₂)₃ complex with a reasonable binding energy (0.3–1.0 eV per H₂). The positively charged C₄H₄ and C₅H₅ molecules do not only improve the capacity of hydrogen storage but also make all H₂ adsorbing in molecular form and keep the adsorption energy in an ideal range. After adding the CH₃ ligand to the compounds, the average adsorption energy of H₂ decreased to an ideal range 0.61–0.94 eV per H₂ and the stability of the compounds is also improved. Finally, we analyze the HOMO–LUMO gaps and display the kinetic stability when H₂ was added to organometallic compounds. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

The hydrogen, carbon dioxide, and carbon monoxide gas adsorption and storage capacity of lithium-decorated cyclopropane ring systems were examined with quantum chemical calculations at density functional theory, DFT M06-2X functional using 6-31G(d) and cc-pVDZ basis sets. To examine the reliability of M06-2X DFT functional, a few representative systems are also examined with complete basis set CBS-QB3 method and CCSD-aug-cc-pVTZ level of theory. The cyclopropane systems can bind to one Li⁺ ion; however, the corresponding the methylated systems can bind with two Li⁺ ions. The cyclopropane systems can adsorb six hydrogen molecules with an average binding energy of 3.8 kcal/mol. The binding free energy (ΔG) values suggest that the hydrogen adsorption process is feasible at 273.15 K. The calculation of desorption energies indicates the recyclable property of gas adsorbed complexes. The same number of CO₂ and CO gas molecules can also be adsorbed with an average binding energy of −14.4 kcal/mol and −10.7 kcal/mol, respectively. The carbon dioxide showed ~3–4 kcal/mol better binding energy as compared to carbon monoxide and hence such designed systems can function as a potential candidate for the separation of these flue gas molecules. The nature of interactions in complexes was examined with atoms in molecules analysis revealed the electrostatic nature for the interaction of Li⁺ ion with cyclopropane rings. The chemical hardness and electrophilicity calculations showed that the gas adsorbed complexes are rigid and therefore robust as gas storage materials.     

A review on the applications of micro-/nano-encapsulated phase change material slurry in heat transfer and thermal storage systems

Journal of Thermal Analysis and Calorimetry - In modern heat transfer systems, thermal storage not only causes the balance between demand and supply, but also improves the heat transfer efficiency...     

Effect of phase change microcapsules on the thermo-mechanical,fracture and heat storage properties of unidirectional carbon/epoxy laminates

This work aims at producing and characterizing unidirectional carbon/epoxy composites containing different fractions of paraffin microcapsules (MC) for thermal management applications. The viscosity of the epoxy/MC mixtures increases with the MC content, thereby increasing the final matrix weight and volume fraction and reducing that of the fibers. This is at the basis of the decrease in mechanical properties of the laminates with high MC concentration (the elastic modulus decreases up to 53% and the flexural strength up to 67%), but the application of theoretical models shows that this decrease is only due to the lower fiber volume fraction, and not to a change in the properties of the constituents or the fiber/matrix interaction. The MC phase is preferentially distributed in the interlaminar zone, which leads to a thickening of this region and a decrease in matrix-related properties, such as the interlaminar shear strength, which decreases of up to 70%. However, a modest MC fraction causes an increase in the mode I interlaminar fracture toughness of 48%, due to the introduction of new toughening mechanisms. On the other hand, an excessive MC content lets the crack propagating through the matrix and not at the fiber/matrix interface, thereby reducing the toughening mechanism provided by fiber bridging. For the thermal properties, the phase change enthalpy increases with the MC fraction up to 48.7 J/g, and this is reflected in better thermal management performance, as proven by thermal imaging tests. These results are promising for the development of multifunctional polymer composites with thermal energy storage and thermal management properties, and future works will be focused on a deeper study of the micromechanical properties of PCM microcapsules and on the improvement of the capsule/matrix adhesion.     

High thermal conductivity of graphene and structure defects:Prospects for thermal applications in graphene sheets

The utilization of thermal energy from different sources is an important development direction for conserving energy.With the development of technology,refined and rapid utilization of thermal energy is required.Traditional thermal conductive materials cannot meet the growing needs of human beings.Therefore,people pay attention to two-dimensional graphene film materials for their thermal conductivity.This review collects current modeling group of thermal transport on graphene,including non-equilibrium Green function(NEGF) theory,molecular dynamics(MD) simulations modeling and Boltzmann transport equation method.These models can well explain several phenomena of phonon transport in graphene.Furthe r,structural de fects were discussed and expounded the effect for graphene thermal conductivity,including doping,grain bounda ry and defects.Deeply understanding of defects on graphene,we can better grasp the thermal conductivity of graphene from the microscopic point of view.     

Recent advances of transition metal oxalate-based micro- and nanomaterials for electrochemical energy storage: a review

A key challenge in the development of electrochemical energy storage (EES) is the design and engineering of electrode materials for electrochemical reactions. Transition metal oxalates (TMOxs) have been widely used in various EES applications due to their low cost, simple synthesis, and excellent electrochemical performance. In this review, the recent advances in the design and engineering of transition metal oxalate-based micro- and nanomaterials for EES are summarized. Specifically, the survey will focus on three types of micro- and nano-scale TMOxs (monometallic, bimetallic, and trimetallic TMOxs), their composites (TMOx-metal oxide, TMOx-hydroxide, TMOx-GO, and TMOx-MOFs composites), and derivatives, including transition metal oxides (TiO₂, V₂O₅, Mn_xO_y, Co₃O₄, NiO, CuO, and Nb₂O₅), multi-transition metal oxides (MCo₂O₄ (M = Ni, Cu, and Zn), NiMn₂O₄, and N_xO_y-M_xO_y), transition metal sulfide (NiS₂), and carbon materials (ordinary carbon, GO and their composites), within the context of their intrinsic structure and corresponding electrochemical performance. A range of experimental variables will be carefully analyzed, such as sample synthesis, crystal structure, and electrochemical reaction mechanism. The applications of these materials as EES electrodes are then featured for supercapacitors (SCs) and lithium-ion batteries (LIBs). We conclude the review with a perspective of future research prospects and challenges.     

Lattice energy of organic ionic crystals and its importance in analysis of features,behaviour and reactivity of solid-state systems

A general approach to the theoretical evaluation of the crystal lattice energy of ionic substances, particularly those composed of monoatomic ions, is outlined in detail. Subsequently, the possibilities of theoretical prediction of the lattice energy of complex organic and inorganic ionic substances are discussed. Lastly, the importance of the lattice energy in examinations of the properties and behaviour of solid-state systems, is treated, together with the prospects of developing a model describing the kinetics of solid-state processes.The financial support of this work by the Polish State Committee for Scientific Research (KBN) under grant no. DS/5-300-7-016-1 is gratefully acknowledged.     

Evaluation of poly(4‐methyl‐1‐pentene) as a dielectric capacitor film for high‐temperature energy storage applications

Poly(4‐methyl‐1‐pentene) (P4MP) was characterized to evaluate its viability as a high‐temperature dielectric film for capacitors. Detailed investigation of thermal, mechanical, rheological, and dielectric properties was carried out to assess its high‐temperature performance and processability. P4MP was melt‐processable below 270 °C without degradation and application temperatures as high as 160–190 °C can be achieved. The dielectric constant and loss of melt‐processed P4MP films was comparable to biaxially oriented polypropylene (BOPP) capacitor films, although the dielectric strength was lower. Enhancements in dielectric strength up to 250–300% were achieved via solution‐processing P4MP films, which could be easily scaled up on a roll‐to‐roll platform to yield isotropic, free‐standing films as thin as 3–5 μm. The influence of crystal structure, crystallinity, and surface morphology of these films on the dielectric properties was examined. The dielectric strength was further increased by 450% through biaxial stretching of solution‐cast films, and a Weibull breakdown field of 514 V/μm was obtained. The dielectric constant was very stable as a function of frequency and temperature and the dielectric loss was restricted to <1–2%. Overall, these results suggest that BOP4MP is a promising candidate to obtain similar energy density as a BOPP capacitor film but at much higher operating temperatures. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017 , 55, 1497–1515     

Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system

The dissipative dynamics of many-electron systems interacting with a thermal environment has remained a long-standing challenge within time-dependent density functional theory (TDDFT). Recently, the formal foundations of open quantum systems time-dependent density functional theory (OQS-TDDFT) within the master equation approach were established. It was proven that the exact time-dependent density of a many-electron open quantum system evolving under a master equation can be reproduced with a closed (unitarily evolving) and non-interacting Kohn-Sham system. This potentially offers a great advantage over previous approaches to OQS-TDDFT, since with suitable functionals one could obtain the dissipative open-systems dynamics by simply propagating a set of Kohn-Sham orbitals as in usual TDDFT. However, the properties and exact conditions of such open-systems functionals are largely unknown. In the present article, we examine a simple and exactly-solvable model open quantum system: one electron in a harmonic well evolving under the Lindblad master equation. We examine two different representitive limits of the Lindblad equation (relaxation and pure dephasing) and are able to deduce a number of properties of the exact OQS-TDDFT functional. Challenges associated with developing approximate functionals for many-electron open quantum systems are also discussed.     

(Solid + liquid) phase equilibria and heat capacity of (diphenyl ether + biphenyl) mixtures used as thermal energy storage materials

The (solid + liquid) phase equilibrium for eight {x diphenyl ether + (1 − x) biphenyl} binary mixtures, including the eutectic mixture were studied by using a differential scanning calorimetry (DSC) technique. A good agreement was found between previous literature and experimental values here presented for the melting point and enthalpy of fusion of pure compounds. The well-known equations for Wilson and the non-random two-liquid (NRTL) were used to correlate experimental solid liquid phase equilibrium data. Moreover, the predictive mixture model UNIFAC has been employed to describe the phase diagram. With the aim to check this equipment to measure heat capacities in the quasi-isothermal Temperature-Modulated Differential Scanning Calorimetry method (TMDSC), four fluids of well-known heat capacity such as toluene, n-decane, cyclohexane and water were also studied in the liquid phase at temperatures ranging from (273.15 to 373.15) K. A good agreement with literature values was found for those fluids of pure diphenyl ether and biphenyl. Additionally, the specific isobaric heat capacities of diphenyl ether and biphenyl binary mixtures in the liquid phase up to T = 373.15 K were measured.     

Equilibrium in biphasic aqueous systems: A model for the excess gibbs energy and data for the system H2O−NaCl-1-propanol at 25°C

Liquid-liquid equilibrium data were measured for the 1-propanol-NaCl–H₂O system at 25°C. Liquid-liquid equilibrium in aqueous biphasic salt systems containing salts and alcohols or polymers was modelled using an expression for the excess Gibbs energy of the solution. The model is based on modified forms of the nonprimitive Mean Spherical Approximation, the Bromley equation, and the Flory-Huggins theory and requires three and five adjustable parameters for ternary and quaternary systems, respectively. The model accurately correlated binary water-polymer or water-alcohol vapor-liquid equilibrium data and liquidliquid equilibrium data for seven ternary and three quaternary aqueous biphasic salt systems.Presented at the Symposium, 76^th CSC Congress, Sherbrooke, Quebec, May 30–June 3, 1993, honoring Professor Donald Patterson on the occasion of his 65^th birthday.