Graphene Helicoid: The Distinct Properties Promote Application of Graphene Related Materials in Thermal Management

The extremely high thermal conductivity of graphene has received great attention both in experiments and calculations. Obviously, new feature in thermal properties is of primary importance for application of graphene-based materials in thermal management in nanoscale. Here, we studied the thermal conductivity of graphene helicoid, a newly reported graphene-related nanostructure, using molecular dynamics simulation. Interestingly, in contrast to the converged cross-plane thermal conductivity in multi-layer graphene, axial thermal conductivity of graphene helicoid keeps increasing with thickness with a power law scaling relationship, which is a consequence of the divergent in-plane thermal conductivity of two-dimensional graphene. Moreover, the large overlap between adjacent layers in graphene helicoid also promotes higher thermal conductivity than multi-layer graphene. Furthermore, in the small strain regime (< 10%), compressive strain can effectively increase the thermal conductivity of graphene helicoid, while in the ultra large strain regime (~100% to 500%), tensile strain does not decrease the heat current, unlike that in generic solid-state materials. Our results reveal that the divergence in thermal conductivity, associated with the anomalous strain dependence and the unique structural flexibility, make graphene helicoid a new platform for studying fascinating phenomena of key relevance to the scientific understanding and technological applications of graphene-related materials.Comment: 7 figure

Numerical Simulations of Spread Characteristics of Toxic Cyanide in the Danjiangkou Reservoir in China under the Effects of Dam Cooperation

Many accidents of releasing toxic pollutants into surface water happen each year in the world. It is believed that dam cooperation can affect flow field in reservoir and then can be applied to avoiding and reducing spread speed of toxic pollutants to drinking water intake mouth. However, few studies investigated the effects of dam cooperation on the spread characteristics of toxic pollutants in reservoir, especially the source reservoir for water diversion with more than one dam. The Danjiangkou Reservoir is the source reservoir of the China’ South-to-North Water Diversion Middle Route Project. The human activities are active within this reservoir basin and cyanide-releasing accident once happened in upstream inflow. In order to simulate the spread characteristics of cyanide in the reservoir in the condition of dam cooperation, a three-dimensional water quality model based on the Environmental Fluid Dynamics Code (EFDC) has been built and put into practice. The results indicated that cooperation of two dams of the Danjiangkou Reservoir could be applied to avoiding and reducing the spread speed of toxic cyanide in the reservoir directing to the water intake mouth for water diversions

Underlying burning resistant mechanisms for titanium alloy

The "titanium fire" as produced during high pressure and friction is the major failure scenario for aero-engines. To alleviate this issue, Ti-V-Cr and Ti-Cu-Al series burn resistant titanium alloys have been developed. However, which burn resistant alloy exhibit better property with reasonable cost needs to be evaluated. This work unveils the burning mechanisms of these alloys and discusses whether burn resistance of Cr and V can be replaced by Cu, on which thorough exploration is lacking. Two representative burn resistant alloys are considered, including Ti14(Ti-13Cu-1Al-0.2Si) and Ti40(Ti-25V-15Cr-0.2Si)alloys. Compared with the commercial non-burn resistant titanium alloy, i.e., TC4(Ti-6Al-4V)alloy, it has been found that both Ti14 and Ti40 alloys form "protective" shields during the burning process. Specifically, for Ti14 alloy, a clear Cu-rich layer is formed at the interface between burning product zone and heat affected zone, which consumes oxygen by producing Cu-O compounds and impedes the reaction with Ti-matrix. This work has established a fundamental understanding of burning resistant mechanisms for titanium alloys. Importantly, it is found that Cu could endow titanium alloys with similar burn resistant capability as that of V or Cr, which opens a cost-effective avenue to design burn resistant titanium alloys.Comment: 6 figure

Ferroelectric Domain and Switching Dynamics in Curved In2Se3: First Principle and Deep Learning Molecular Dynamics Simulations

Complex strain status can exist in 2D materials during their synthesis process, resulting in significant impacts on the physical and chemical properties. Despite their prevalence in experiments, their influence on the material properties and the corresponding mechanism are often understudied due to the lack of effective simulation methods. In this work, we investigated the effects of bending, rippling, and bubbling on the ferroelectric domains in In2Se3 monolayer by density functional theory (DFT) and deep learning molecular dynamics (DLMD) simulations. The analysis of the tube model shows that bending deformation imparts asymmetry into the system, and the polarization direction tends to orient towards the tensile side, which has a lower energy state than the opposite polarization direction. The energy barrier for polarization switching can be reduced by compressive strain according DFT results. The dynamics of the polarization switching is investigated by the DLMD simulations. The influence of curvature and temperature on the switching time follows the Arrhenius-style function. For the complex strain status in the rippling and bubbling model, the lifetime of the local transient polarization is analyzed by the autocorrelation function, and the size of the stable polarization domain is identified. Local curvature and temperature can influence the local polarization dynamics following the proposed Arrhenius-style equation. Through cross-scale simulations, this study demonstrates the capability of deep-learning potentials in simulating polarization for ferroelectric materials. It further reveals the potential to manipulate local polarization in ferroelectric materials through strain engineering

Porous chitosan by crosslinking with tricarboxylic acid and tuneable release

Chitosan hydrogels crosslinked with 1,3,5-benzene tricarboxylic acid (BTC) are readily prepared at room temperature by adding aqueous chitosan solution dropwise into BTC-ethanol solution. Highly interconnected porous chitosan materials are subsequently prepared by freeze-drying the chitosan hydrogels. These chitosan materials show porous structures with smaller pores than conventionally prepared chitosan hydrogels via crosslinking with NaOH, genipin or sodium triphosphate. This method of forming chitosan hydrogels with BTC provides the advantage of facile encapsulation of both hydrophobic and hydrophilic compounds, as demonstrated with the model dyes (Oil Red O and Rhodamine B). The release of the hydrophilic dye from the chitosan hydrogels is demonstrated and can be tuned by BTC/chitosan concentrations and the hydrogel drying methods. However, the release of encapsulated hydrophobic dye is negligible

Experimental study on the influence of surfactant foam properties on the slow release of gas in coal

In the process of mining coal resources, the abnormal emission of gas associated with coal may lead to serious gas overrun, and trigger problems such as gas disaster or greenhouse effect. Many studies have shown that injecting surfactant solutions into coal seam is one of the effective and important means of gas management. Surfactant mixed with gas is easy to form stable foam. However, there are few studies on the influence of foam properties on gas desorption. Therefore, this paper studied the influence of surfactant foam properties on the slow release law of gas. Two surfactants, sodium dodecyl benzene sulfonate (SDBS) and alkyl glycoside (APG0810), were selected to test the surface tension, viscosity, foaming, stability and foam morphology of solutions. The effects of surfactant foam properties on gas release was investigated using a self-developed experimental apparatus. The experimental results shown that with the increase of surfactant mass fraction, the surface tension of liquid decreased greatly at first, the foaming rate increased obviously, and the foaming stability increased gradually. When approaching the critical micelle concentration, the decrease amplitude of surface tension slowed down, and the foaming and foaming stability increased gently. At a mass fraction of 0.15%, the foaming heights of SDBS and APG0810 after air injection were 44 mm and 40 mm, respectively, and the maximum half-life of SDBS foam was 786.5 s. The slow release effect of solution foam on gas was well correlated with its foaming rate and half-life. At the same mass fraction, SDBS was generally better than APG0810 in the slow release of gas. At a mass fraction of 0.15%, the gas slow release rate of APG0810 and SDBS within 10 min were about 37.4% and 12.7%, respectively, and that of SDBS within 2 h was still about 50.84%. This study can provide a new perspective to investigate the inhibition and its mechanism of gas desorption in coal by surfactants, and also a certain theoretical support for the prevention and control of gas in mines and the green mining of coal

Study on energy dynamic change law in the process of water-contained coal caused by liquid nitrogen freezing

To study the energy dynamic change law of moisture-contained coal in the process of liquid nitrogen freezing, a self-developed acoustic emission (AE) experimental system for the whole process of liquid nitrogen frozen coal was utilized to analyze the characteristics and the change laws of AE energy dissipation in the whole process of liquid nitrogen freezing in coal with different moisture contents. The results shown that AE energy during liquid nitrogen freezing of coal was divided into steep, fluctuating and calm periods in the time domain. The primary and secondary peaks of energy were both positively linearly related to moisture content, and the primary and secondary energy peak of 5.96% moisture content were 1.66 and 2.26 times higher than those of dry coal. The cumulative energy of liquid nitrogen frozen coal, divided into three stages of steep increase, slow growth and stabilization versus time, was positively linearly related to moisture content, which of 5.96% moisture contained coal was 2.88 times higher than that of dry coal. The energy amplitude of different moisture content coals was mostly concentrated in the range of 40-50 dB, accounting for 94.39%-99.11% of the total, and decreased linearly with the increasing moisture content of coal. The time series of acoustic emission ringing counts in liquid nitrogen frozen coals had chaotic fractal characteristics, and the correlation dimensions of the steep increase, slow growth and stable stages were positively exponentially, linearly and linearly correlated with the moisture content, respectively. Furthermore, the correlation dimension in the steep increase stage of 5.96% moisture contained coal was 2.00 and 5.78 times higher than that of the slow growth and stable stage, respectively. The type of coal cracks produced by the liquid nitrogen freezing was mainly tensile, its proportion with the increasing moisture content was a negative exponential decrease, and the proportion of shear cracks positively linearly increased with the increasing moisture content. The increase of moisture in coal strengthened the freezing and expansion force generated by the water-ice phase transition during the liquid nitrogen freezing process, and the increase of energy dissipation contributed to the rapid development of pore-crack and the structural damage and plastic deformation of coal. However, the structural damage was difficult to detect in real time and can be inverted by AE energy