Integrating open‐source software applications to build molecular dynamics systems

Three open‐source applications, NanoEngineer‐1, packmol, and mis2lmp are integrated using an open‐source file format to quickly create molecular dynamics (MD) cells for simulation. The three software applications collectively make up the open‐source software (OSS) suite known as MD Studio (MDS). The software is validated through software engineering practices and is verified through simulation of the diglycidyl ether of bisphenol‐a and isophorone diamine (DGEBA/IPD) system. Multiple simulations are run using the MDS software to create MD cells, and the data generated are used to calculate density, bulk modulus, and glass transition temperature of the DGEBA/IPD system. Simulation results compare well with published experimental and numerical results. The MDS software prototype confirms that OSS applications can be analyzed against real‐world research requirements and integrated to create a new capability. © 2014 Wiley Periodicals, Inc.     

Nanofluid in Hydrophilic State for EOR Implication Through Carbonate Reservoir

More than 50% of oil is trapped in petroleum reservoirs after applying primary and secondary recovery methods for removal. Thus, to produce more crude oils from these reservoirs, different enhanced oil recovery (EOR) approaches should be performed. In this research, the effect of hydrophilic nanoparticles of SiO₂ at 12 nm size, in (EOR) from carbonate reservoir is systematically investigated. Using this nanoparticle, we can increase viscosity of the injection fluid and then lower the mobility ratio between oil and nanofluid in carbonate reservoirs. To this end, a core flooding apparatus was used to determine the effectiveness and robustness of nanosilica for EOR from carbonate reservoirs. These experiments are applied on the reservoir carbonate core samples, which are saturated with brine and oil that was injected with nanoparticles of SiO₂ at various concentrations. The output results depict that, with increasing nanoparticle concentration, the viscosity of the injection fluid increases and results in decreased mobility ratio between oil and nanofluid. The results confirm that using the nanoparticle increases the recovery. Also, increasing the nanoparticle concentration up to 0.6% increases the ultimate recovery (%OOIP), but a further increase to 1.0 does not have a significant effect.     

Miniaturized molecularly imprinted polymer extraction method for the gas chromatographic analysis of flavonoids

In this study, the use of monolithic molecularly imprinted polymers in a micropipette tip format allowing the simple and fast extraction of flavonoids from standard solutions and a black tea sample is demonstrated. The imprinted polymer employed quercetin, methacrylic acid or 4‐vinylpyridine, and ethylene glycol dimethacrylate as template, functional monomer, and cross‐linker, respectively. Surface morphologies of the quercetin‐imprinted polymers and the corresponding nonimprinted polymers were characterized by SEM. Extraction of flavonoid standards was performed to evaluate the selectivity and recovery with these imprinted and nonimprinted polymers. Flavonoid compositions in aliquots eluted from the tips were identified using fast GC with flame ionization detection. Maximum specific capacities of 0.2, 5.7, and 16.0 mg/g for catechin, morin, and quercetin, respectively, were obtained with the imprinted polymer prepared with methacrylic acid, with the corresponding recoveries of 99.8, 98.8, and 95.4%, respectively. Efficient extraction by the quercetin‐imprinted polymer of epicatechin, catechin, and quercetin from an apple‐flavored black tea sample was achieved, with GC–MS employed for compound identification for both the tea and extracted samples.     

鄂尔多斯盆地西缘克里摩里组古喀斯特洞穴特征及发育控制因素

鄂尔多斯盆地西缘下奥陶统克里摩里组发育的古喀斯特洞穴具有良好的勘探前景,但洞穴预测难度大,勘探风险高,需要准确认识古喀斯特洞穴基本特征与储层发育规律,降低勘探风险。通过岩心观察、薄片鉴定以及录井、测井、地震等手段分析表明,该套喀斯特洞穴主要发育在颗粒灰岩内,横、纵向分布稳定,依据岩石学、录测井及地震响应特征可分为垮塌半充填型和暗河充填型,后者进一步分成角砾充填和泥质充填2种类型。喀斯特洞穴具有加里东期大气淡水顺层溶蚀特征,其发育受到岩性、古地貌及古地质条件的共同控制,台缘礁滩微相颗粒灰岩是优先可溶性基岩,古喀斯特斜披提供了有利的水动力条件,加里东期同生微断裂提供了渗流通道,上奥陶统是否覆盖决定了洞穴类型及充填程度。     

鄂尔多斯盆地马家沟组白云岩储层特征及成因机理

以鄂尔多斯盆地下奥陶统马家沟组白云岩为研究对象,对不同类型白云岩的岩石矿物学属性、地球化学特征、孔隙结构特征、发育层位及分布规律进行对比研究,并结合成因,将白云岩分为3类:(1)泥粉晶白云岩,以岩盐矿物溶蚀型孔隙为主,在含膏云坪相带呈带状分布,横向分布稳定,形成于准同生白云岩化作用;(2)粉-细晶白云岩,以白云石晶间孔为主,主要发育于蒸发岩层系的短期海侵沉积期,受控于浅埋藏期渗透回流白云岩化作用;(3)中-粗晶白云岩,以残余原始粒间孔及格架孔为主,主要发育于台地边缘礁滩及古隆起周边高能颗粒滩相带,并经历了埋藏白云岩化作用.奥陶系白云岩分布具有“层控性”和“相控性”,形成了现今白云岩储层多层叠合发育的特点,为奥陶系多套含气组合的发育创造了有利条件.     

热力学数据对1, 3-丁二烯燃烧特性的影响

基于G4方法, 计算了1,^{3-丁二烯框架燃烧反应机理中102个物种的热力学数据, 并考察了振动非谐性、 频率校正因子以及受阻内转动对结果的影响. 结果表明, 考虑振动非谐性或采用不同的频率校正因子, 对热力学数据的影响不大; 考虑内转动后, 对热力学数据有较大影响. 而且考虑内转动后, 得到的热力学数据与实验热力学数据吻合得更好. 用所得热力学数据模拟了1,3-丁二烯的绝热燃烧温度以及点火延迟时间, 结果显示, 要得到可靠的绝热火焰温度, 对小分子(如CO和CO₂等)的热力学数据需要采用实验结果. 将用所得热力学数据模拟得到的点火延迟时间, 与机理本身的热力学数据所得点火延迟时间进行对比, 二者差别显著, 表明所得热力学数据主要通过改变一些反应的逆反应速率常数来影响点火延迟时间. 进一步确定了用所得热力学数据对点火延迟时间有显著影响的一些物种.}     

Hydrochemistry of an ancient traditional irrigation reservoir in Padaviya,Sri Lanka

Padaviya Wewa Reservoir constructed in 2nd century BC is an important traditional reservoir in Sri Lanka. The construction and the use of these traditional Sri Lankan reservoirs are different from modern large-scale hydroelectric and multi-purpose reservoirs in Sri Lanka and the rest of the world. The hydrochemistry of these unique water bodies has been rarely studied and understood. In this study, depth-wise distribution of Fe, Mn, Zn, Cd, and As and their correlation with pH, dissolved oxygen, conductivity, temperature, BOD, COD, and total phosphate were investigated to identify the mechanisms that drive the water quality in Padaviya Wewa Reservoir. There is a well distinguishable chemical gradient from the surface to the bottom of the water column suggesting that Padaviya is not a well-mixed water body even though the maximum water depth during the study period was 4.75 m. There was a strong negative correlation between Fe, Mn, Zn, and Cd and DO in both surface and bottom waters. In addition, a strong positive correlation between Fe, Mn, Zn, Cd, and As, and total phosphate was observed in bottom waters. The suggested driving force behind the depth-wise distribution of chemical species is intense biological activities in the reservoir. The weak thermal stratification is strengthened by photosynthesis at the surface waters and organic matter degradation at bottom of the reservoir. The end-result of these biological activities are oxygen rich surface waters with low concentrations of nutrients and metal ions and oxygen depleted bottom waters with higher concentrations of nutrients and metal ions.     

Graded regulation technology for enhanced oil recovery and water shutoff in pore-cavity-fracture carbonate reservoirs

Although a single type of chemical agent (eg, gels, microspheres, surfactants, etc.) has achieved some effects in enhanced oil recovery of carbonate reservoirs, for pore-cavity-fracture carbonate reservoirs, the use of a single type of chemical agent does not perform well. The main objective of this study is to study the effect of different types of chemical agents in enhanced oil recovery of complex carbonate reservoirs. In order to determine the screening principle of chemical agents, the types of water channeling in the North Troyes reservoir were analyzed. For complex fractures, step by step plugging, multi-agent and multi-slug comprehensive intervention is carried out to ensure the plugging of high-permeability channels and inhibit the seepage of large channels. It can plug channeling fracture channel, adjust secondary dominant channel and reduce matrix flow resistance, so as to expand macroscopic swept volume and improve microscopic water flooding efficiency. The results show that it is difficult to comprehensively control water channeling in pore-cave-fracture carbonate reservoir, and the reservoir heterogeneity in the test area can be improved by mixing different types of control and flooding agents and carrying out deep profile control. The plugging rate of gel is 97.18 %, and the oil–water selection ratio is 0.45 in fractured core; the expansion rate of nano - microspheres is more than 3 times; the wetting modifier can improve the imbibition oil displacement efficiency by 14.76%, and the test result shown that nano - microspheres and wetting modifier have good synergistic oil displacement effect. The field application result shown that daily oil production of oil well in the test area increased by 5.0 m³/d and the daily water rate decreased by 19.0% compared with that before the control flooding. The findings of this study can help for better understanding of enhanced oil recovery in pore-cave-fracture carbonate reservoir.     

Optimization of Vacuum-Microwave-Assisted Extraction of Natural Polyphenols and Flavonoids from Raw Solid Waste of the Orange Juice Producing Industry at Industrial Scale

Orange pomace (OP) is a solid waste produced in bulk as a byproduct of the orange juice industry and accounts for approximately 50% of the quantity of the fruits processed into juice. In numerous literature references there is information about diverse uses of orange pomace for the production of high-added-value products including production of natural antioxidant and antimicrobial extracts rich in polyphenols and flavonoids which can substitute the hazardous chemical antioxidants/antimicrobials used in agro-food and cosmetics sectors. In this work and for the first time, according to our knowledge, the eco-friendly aqueous vacuum microwave assisted extraction of orange pomace was investigated and optimized at real industrial scale in order to produce aqueous antioxidant/antimicrobial extracts. A Response Surface Optimization methodology with a multipoint historical data experimental design was employed to obtain the optimal values of the process parameters in order to achieve the maximum rates of extraction of OP total polyphenols and/or total flavonoids for economically optimum production at industrial scale. The three factors used for the optimization were: (a) microwave power (b) water to raw pomace ratio and (c) extraction time. Moreover, the effectiveness and statistical soundness of the derived cubic polynomial predictive models were verified by ANOVA.     

过渡态理论在化学体系中的2个应用实例*

在大学本科一二年级的物理化学教学中,化学动力学章节的学习涉及到对不同时间尺度的认识。本文利用过渡态理论得到的速率常数表达公式,以乙烷分子碳/碳单键旋转和水分子氢键交换的动力学过程为例,对这2个应用实例的动力学过程所发生的时间尺度做出估算。这些时间尺度的估算对于学生理解不同动力学过程的物理图像至关重要,同时也有助于加强学生对重要公式的理解并能够将这些公式在化学体系中灵活运用。