A novel efficient energy absorber with free inversion of a metal foam-filled circular tube

In this paper, a novel efficient energy absorber with free inversion of a metal foam-filled circular tube(MFFCT) is designed, and the axial compressive behavior of the MFFCT under free inversion is studied analytically and numerically. The theoretical analysis reveals that the energy is mainly dissipated through the radial bending of the metal circular tube, the circumferential expansion of the metal circular tube, and the metal filled-foam compression. The principle of energy conservation is used to derive the theoretical formula for the minimum compressive force of the MFFCT over free inversion under axial loading. Furthermore, the free inversion deformation characteristics of the MFFCT are analyzed numerically. The theoretical steady values are found to be in good agreement with the results of the finite element(FE) analysis. The effects of the average diameter of the metal tube, the wall thickness of the metal tube, and the filled-foam strength on the free inversion deformation of the MFFCT are considered. It is observed that in the steady deformation stage, the load-carrying and energy-absorbing capacities of the MFFCT increase with the increase in the average diameter of the metal tube, the wall thickness of the metal tube, or the filled-foam strength. The specific energy absorption(SEA) of free inversion of the MFFCT is significantly higher than that of the metal tube alone.

Self-diffusion Coefficient Model Based on Activation Energy and Free Volume

A new model for self-diffusion coefficients was proposed based oil both the concepts of molecular free volume and activation energy. The unknown parameters of this model were clearly defined and compared with the Chapman-Enskog model. At the same time a new method for calculating activation energy was devised and applied to the new model. In addition, the free volume was defined by implementing the generic van der Waals equation of state, the radial distribution function of which was obtained by using the Morsali- Goharshadi empirical formula. Under the same conditions, the new model was better than the original free volume model.

EXAMINATION OF THE SURFACE FREE ENERGY AND ACID-BASE PROPERTIES OF CELLULOSE BY THE COLUMN WICKING TECHNIQUE AND THE CRITICAL PACKING HEIGHT/DENSITY

The column wicking technique was applied to estimate the surface free energy of cellulose, the importance of which is to obtain a real effective capillary radius, Reff, initially from the plot of Washburn penetration distance versus time. Since the cellulose sample could not be packed with good reproducibility, therefore, Reff can not be obtained readily from the slope of the plot. A method was developed in this paper by uniting all apparent packing heights with a unique value to deduce a real effective capillary radius. Based on the defined critical packing height related to the critical packing density, the surface free energy and acid-base properties of cellulose Sigma C8002 were estimated.

Surface free energy of copper-zinc alloy for energy-saving of boiler

Cu-Zn,Cu-Zn-Sn,Cu-Zn-Ni alloys were melted by vacuum smelter.The effect factors to the surface free energy of the alloys such as chemical composition,crystal structure and surface crystal lattice distortion etc.were investigated by OCA30 automatic contact angle test instrument,metallography microscope and XRD instrument etc.Results suggests:adding alloy element to Cu may increase its surface free energy,and the more kinds of alloy elements are added,the more surface free energy increases;the alloy element Sn an increase the surface free energy of Cu-Zn alloy;Cu-Zn alloy with fir-tree crystal structure,great phase discrepancy and obvious composition aliquation has greater surface free energy;Cu-Zn alloy with compounds and serious surface crystal lattice distortion has greater surface free energy.

Functional Integrals and Free Energy in sine-Gordon-Thirring Model with Impurity Coupling

The free energy at low temperature in 1D sine-Gordon-Thirring model with impurity coupling is studied by means of functional integrals method. For massive free sine-Gordon-Thirring model, free energy is obtained from perturbation expansion of functional determinant. Moreover, the free energy of massive model is calculated by use of an auxiliary Bose field method.

Effect of ACQ-D Treatment on the Surface Free Energy of Chinese Fir (Cunninghamia lanceolata)

In this study, the contact angles of three different reference liquids （including distilled water, diiodomethane, and formamide） and PF resin on the surfaces of Chinese fir （Cunningharnia lanceolata） samples untreated or treated with different concentrations of ACQ-D （ammoniacal copper quat Type D） solutions were measured. Then, the surface free energy was calculated by two approaches： acid-base approach and geometric mean approach. ACQ-D treatment caused higher contact angles and lower surface free energies at a retention level corresponding to the commodity treated wood products. When wood was treated with much higher concentrations of ACQ-D, the total surface free energy of wood would be higher than the untreated control. Acid-base/polar components related with the hydrogen bonding state in wood were considered to be responsible for the observed changes according to the applied approaches. The hydrophobic properties and also higher contact angles of PF resin drop on wood surfaces after ACQ-D treatment at a reasonable retention level confirms the changes on surface free energy.

Model for seawater fouling and effects of temperature,flow velocity and surface free energy on seawater fouling

A kinetic model was proposed to predict the seawater fouling process in the seawater heat exchangers.The new model adopted an expression combining depositional and removal behaviors for seawater fouling based on the Kern–Seaton model.The present model parameters include the integrated kinetic rate of deposition(k d)and the integrated kinetic rate of removal(k r),which have clear physical signi ficance.A seawater-fouling monitoring device was established to validate the model.The experimental data were well fitted to the model,and the parameters were obtained in different conditions.SEM and EDX analyses were performed after the experiments,and the results show that the main components of seawater fouling are magnesium hydroxide and aluminum hydroxide.The effects of surface temperature,flow velocity and surface free energy were assessed by the model and the experimental data.The results indicate that the seawater fouling becomes aggravated as the surface temperature increased in a certain range,and the seawater fouling resistance reduced as the flow velocity of seawater increased.Furthermore,the effect of the surface free energy of metals was analyzed,showing that the lower surface free energy mitigates the seawater fouling accumulation.

Theoretical Prediction of Gibbs Free Energies of Formation for Crystallineα-MOOH andα-M_2O_3 Based on a Linear Free-Energy Relationship

In the present study,the modified Sverjensky-Molling equation,derived from a linear-free energy relationship,is used to predict the Gibbs free energies of formation of crystalline phases ofα-MOOH （with a goethite structure）andα-M_2O_3（with a hematite structure）from the known thermodynamic properties of the corresponding aqueous trivalent cations（M^（3＋））.The modified equation is expressed asΔG_（f,M_VX）~0=a_（M_VX）ΔG_（0,M^（3＋））^（0）＋b_（M_VX）＋β_（M_VXγM^（3＋））,where the coefficients a_（M_VX）,b_（M_VX）,andβ_（M_VX） characterize a particular structural family of M_VX（M is a trivalent cation[M^（3＋）]and X represents the remainder of the composition of solid）;γ^（3＋）is the ionic radius of trivalent cations（M^（3＋））;ΔG_（f,M_VX）~0 is the standard Gibbs free energy of formation of M_vX;andΔG_（n,M^（3＋））~0 is the non-solvation energy of trivalent cations（M^（3＋））.By fitting the equation to the known experimental thermodynamic data,the coefficients for the goethite family（α-MOOH）are a_（M_VX）=0.8838,b_（M_VX）=-424.4431（kcal/mol）,andβ_（M_VX）=115（kcal/ mol.（？））,while the coefficients for the hematite family（α-M_2O_3）are a_（M_VX）=1.7468,b_（M_VX）=-814.9573（kcal/ mol）,andβ_（M_VX）=278（kcal/mol.（？））.The constrained relationship can be used to predict the standard Gibbs free energies of formation of crystalline phases and fictive phases（i.e.phases that are thermodynamically unstable and do not occur at standard conditions）within the isostructural families of goethite（α-MOOH）and hematite（α-M_2O_3）if the standard Gibbs free energies of formation of the trivalent cations are known.

Equilibrium folding and unfolding dynamics to reveal detailed free energy landscape of src SH3 protein by magnetic tweezers

Src SH3 protein domain is a typical two-state protein which has been confirmed by research of denaturant-induced unfolding dynamics.Force spectroscopy experiments by optical tweezers and atomic force microscopy have measured the force-dependent unfolding rates with different kinds of pulling geometry.However,the equilibrium folding and unfolding dynamics at constant forces has not been reported.Here,using stable magnetic tweezers,we performed equilibrium folding and unfolding dynamic measurement and force-jump measurement of src SH3 domain with tethering points at its N-and C-termini.From the obtained force-dependent transition rates,a detailed two-state free energy landscape of src SH3 protein is constructed with quantitative information of folding free energy,transition state barrier height and position,which exemplifies the capability of magnetic tweezers to study protein folding and unfolding dynamics.

FREE ENERGY OF FORMATION OF Na_2SnO_3 BY EMF MEASUREMENT USING β-ALUMINA SOLID ELECTROLYTE CELL

A β”/β-Al_2O_3 solid electrolyte was prepared and used in a Na conentration galvanic cell: (-)O_2(in Ar),SnO_2,Na_2SnO_3|β"/β-Al_2O_3]NaCrO_2,Cr_2O_3,O_2(in Ar)(+).The emf measurements were carried out in temperature range of 912—1223 K:E=652.1— 0.2092 T+2.3(mV).Using this equation and cited free energies of formation of NaCrO_2, Cr_2O_3 and SnO_2,the molar free energy of formation of Na_2 SnO_3 may be calculated by ΔG°=-1050+0.2544 T±5.4(kJ mol^(-1)).

Free energy calculation of single molecular interaction using Jarzynski's identity method:the case of HIV-1 protease inhibitor system

Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics （SMD） simulations to dissociate the protease of human immunodeficiency type I virus （HIV-1 protease） and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.

DYNAMIC FREE ENERGY HYSTERESIS MODEL IN MAGNETOSTRICTIVE ACTUATORS

A dynamic free energy hysteresis model in magnetostrictive actuators is presented. It is the free energy hysteresis model coupled to an ordinary different equation in an unusual way. According to its special structure, numerical implementation method of the dynamic model is provided. The resistor parameter in the dynamic model changes according to different frequency ranges. This makes numerical implementation results reasonable in the discussed operating frequency range. The validity of the dynamic free energy model is illustrated by comparison with experimental data.

Free radicals, apparent activation energy, and functional groups during low-temperature oxidation of Jurassic coal in Northern Shaanxi

Correlations among free radicals, apparent activation energy, and functional groups during lowtemperature oxidation of Jurassic coal in Northern Shaanxi were investigated by examining three coal samples collected from the Ningtiaota, Jianxin, and Shigetai coal mines. Free radical concentrations at less than 120 ℃ were investigated by electron spin resonance experiments while the thermogravimetric experiments were conducted to analyze apparent activation energies. In addition, Fourier transform infrared spectroscopy was employed to study the spectrum of functional groups generated in coal. The results indicated that, in decreasing order, the apparent activation energies were Shigetai 〉Jianxin 〉 Ningtiaota, indicating that, from 50 to 120 ℃, the Ningtiaota coal sample most easily absorbed and reacted with oxygen while the most resistant was the Shigetai coal sample. Free radical concentrations and line heights increased with increased temperature, and the line width and Lande factor showed irregular fluctuations. Functional group variations were different among these coals, and the phenol and alcohol-associated OHs, carboxyls, and aromatic ring double bonds might have had a major impact on free radical concentrations. These results were meaningful for better consideration and management of coal oxidation at low temperatures.

Comparison of Accuracy and Convergence Rate between Equilibrium and Nonequilibrium Alchemical Transformations for Calculation of Relative Binding Free Energy

Estimation of protein-ligand binding affinity within chemical accuracy is one of the grand challenges in structure-based rational drug design. With the efforts over three decades, free energy methods based on equilibrium molecular dynamics （MD） simulations have become mature and are nowadays routinely applied in the community of computational chemistry. On the contrary, nonequilibrinm MD simulation methods have attracted less attention, despite their underlying rigor in mathematics and potential advantage in efficiency. In this work, the equilibrium and nonequilibrium simulation methods are compared in terms of accuracy and convergence rate in the calculations of relative binding free energies. The proteins studied are T4-lysozyme mutant L99A and COX-2. For each protein, two ligands are studied. The results show that the noneqnilibrium simulation method can be competitively as accurate as the equilibrium method, and the former is more efficient than the latter by considering the convergence rate with respect to the cost of wall clock time. In addition, Bennett acceptance ratio, which is a bidirectional post-processing method, converges faster than the unidirectional Jarzynski equality for the nonequilibrium simulations.

Effect of surface free energy of acetylene black powder on air electrode performance

The effects of acetylene black powder surface free energy on air electrode electrochemical performance and lifetime were studied.The acetylene black was immersed in 30%H_(2)O_(2)at room temperature and the changes of functional groups and surface free energy were investigated by X-ray Photoelectron Spectroscopy(XPS)and powder contact angle(CA).The air electrode performance was characterized by the potential polarization curves and the lifetime was measured by constant-current discharge.It shows that,its surface free energy is the lowest when the acetylene black is immersed in H_(2)O_(2)for 240 h.The polarization potential of the air electrode prepared by the pretreated acetylene black is 0.25 V(vs.Hg/HgO),0.21 V lower than the air electrode with untreated acetylene black when the working current density is 100 mA·cm^(-1).And its lifetime is over 800 h at 80 mA·cm^(-1).The pretreatment of acetylene black for proper time by H_(2)O_(2)is favorable for the stability of the tri-phase reaction interface of air electrode and improvement of its performance.

Thermodynamic Equilibrium of the Saturated Fluid with a Free Surface Area and the Internal Energy as a Function of the Phase-Specific Volumes and Vapor Pressure

This study is concerned with describing the thermodynamic equilibrium of the saturated fluid with and without a free surface area A. Discussion of the role of A as system variable of the interface phase and an estimate of the ratio of the respective free energies of systems with and without A show that the system variables given by Gibbs suffice to describe the volumetric properties of the fluid. The well-known Gibbsian expressions for the internal energies of the two-phase fluid, namely for the vapor and for the condensate (liquid or solid), only differ with respect to the phase-specific volumes and . The saturation temperature T, vapor presssure p, and chemical potential are intensive parameters, each of which has the same value everywhere within the fluid, and hence are phase-independent quantities. If one succeeds in representing as a function of and , then the internal energies can also be described by expressions that only differ from one another with respect to their dependence on and . Here it is shown that can be uniquely expressed by the volume function . Therefore, the internal energies can be represented explicitly as functions of the vapor pressure and volumes of the saturated vapor and condensate and are absolutely determined. The hitherto existing problem of applied thermodynamics, calculating the internal energy from the measurable quantities T, p, , and , is thus solved. The same method applies to the calculation of the entropy, chemical potential, and heat capacity.

Evaluation of asphalt-aggregate adhesion using surface free energy theory

In order to take a precise and objective evaluation on asphalt-aggregate adhesion, this paper analyzed the function at asphalt- aggregate interface using surface free energy theory. Two asphalts and two aggregates were selected and their surface free energy parameters, FLW, F and F-, were measured by the Wilhelmy plate method and the column wicking technique, respectively. Then, the resistance to moisture damage of asphalt mixture were predicted using calculated asphalt-aggregate adhesive bond energy and asphalt cohesive bond energy. The results show that moisture damage is a thermodynamically favorable phenomenon. Asphalt with a great acid-base polar component and a low Lifshitz-van der Waals apolar component always exhibits perfect cohesion.

Research on Coupling Transfer Characteristics of Vibration Energy of Free Piston Linear Generator

In order to clarify the mechanism and main influencing factors of the vibration energy coupling transmission with a dual-piston structure,a thermodynamic and dynamic coupling model of the free piston linear generator(FPLG)was established.The system energy conversion,vibration energy coupling transmission,and influencing factors were studied in detail.The coupling transmission paths and the secondary influence mechanism from in-cylinder combustion on vibration energy transmission were obtained.In addition,the influence of the movement characteristics of the dual-piston on the vibration energy transmission was studied,and the typical parameter variation law was obtained,which provides theoretical guidance for the subsequent vibration reduction design of the FPLG.

Free Energy Change of Micelle Formation for Sodium Dodecyl Sulfate from a Dispersed State in Solution to Complete Micelles along Its Aggregation Pathways Evaluated by Chemical Species Model Combined with Molecular Dynamics Calculations

Surfactant molecules, when dispersed in solution, have been shown to spontaneously form aggregates. Our previous studies on molecular dynamics(MD) calculations have shown that ionic sodium dodecyl sulfate molecules quickly aggregated even when the aggregation number is small. The aggregation rate, however, decreased for larger aggregation numbers. In addition, studies have shown that micelle formation was not completed even after a 100 ns-long MD run(Chem. Phys. Lett. 2016, 646, 36). Herein, we analyze the free energy change of micelle formation based on chemical species model combined with molecular dynamics calculations. First, the free energy landscape of the aggregation, ?G_(i+j)^+, where two aggregates with sizes i and j associate to form the(i + j)-mer, was investigated using the free energy of micelle formation of the i-mer, G_i^+, which was obtained through MD calculations. The calculated ?G_(i+j)^+ was negative for all the aggregations where the sum of DS ions in the two aggregates was 60 or less. From the viewpoint of chemical equilibrium, aggregation to the stable micelle is desired. Further, the free energy profile along possible aggregation pathways was investigated, starting from small aggregates and ending with the complete thermodynamically stable micelles in solution. The free energy profiles, G(l, k), of the aggregates at l-th aggregation path and k-th state were evaluated by the formation free energy ∑_in_i( l,k)G_i^+ and the free energy of mixing ∑_in_i( l,k)k_BTln( n_i( l,k)/n( l,k)), where ni(l, k) is the number of i-mer in the system at the l-th i aggregation path and k-th state, with n(l,k)= ∑_n_i( l,k). All the aggregation pathways were obtained from the initial i state of 12 pentamers to the stable micelle with i = 60. All the calculated G(l, k) values monotonically decreased with increasing k. This indicates that there are no free energy barriers along the pathways. Hence, the slowdown is not due to the thermodynamic stability of the aggregates, but rather the kinetics that inhibit the association of the fragments. The time required for a collision between aggregates, one of the kinetic factors, was evaluated using the fast passage time, t_(FPT). The calculated t_(FPT) was about 20 ns for the aggregates with N = 31. Therefore, if aggregation is a diffusion-controlled process, it should be completed within the 100 ns-simulation. However, aggregation does not occur due to the free energy barrier between the aggregates, that is, the repulsive force acting on them. This may be caused by electrostatic repulsions produced by the overlap of the electric double layers, which are formed by the negative charge of the hydrophilic groups and counter sodium ions on the surface of the aggregates.

Heat transfer of liquid metal alloy on copper plate deposited with film of different surface free energy

Liquid metal alloys(LMAs) are the potential candidates of thermal interface materials(TIMs) for electronics cooling.In the present work, buffer layers of Ag, Ti, Cu, Ni, Mo, and W were deposited on polished Cu plates by DC magnetron sputtering, the contact angles of de-ionized water and diiodomethane on the buffer layers were measured by an easy drop shape analyzer and the surface free energies(SFEs) of the buffer layers were calculated by the Owens–Wendt–Kaelble equation. Samples were prepared by sandwiching the filmed Cu plates and LMAs. The thermal properties of the samples were measured by laser flash analysis method. The SFE of the buffer layer has a strong influence on the interface heat transfer, whereas the measurement temperature has no obvious effect on the thermal properties of the samples. As the SFE of the buffer layer increases, the wettability, thermal diffusivity, and thermal conductivity are enhanced, and the thermal contact resistance is decreased.