Enrichment of nervonic acid in Acer truncatum Bunge oil by combination of two-stage molecular distillation,one-stage urea complexation and five-stage solvent crystallization

Nervonic acid is the world’s first and only potent substance that can repair damaged nerve fibers and promote nerve cell regeneration with high nutritional value.The wide variety of fatty acids in plant oils and fats with similar structures makes the large-scale separation and purification of high-purity nervonic acid very difficult.A new combined process of molecular distillation,urea inclusion and solvent crystallization was established to prepare high-purity nervonic acid with the mixed fatty acids obtained after saponification and acidification of Acer truncatum Bunge oil as raw materials.First,according to the difference in the mean free path of fatty acids,molecular distillation was used to separate and remove C16 saturated fatty acid of palmitic acid and four C18-C20 fatty acids of stearic,oleic,linoleic,and linolenic acids.The content of C16-C20 fatty acids decreased from 72.92% to 19.22% after two-stage molecular distillation processes,in which the contents of saturated fatty acid of palmitic acid decreased to about 0.5%.Then,according to the difference in carbon chain length and saturation of fatty acid,the contents of C22-C24 saturated fatty acids of tetracosanoic and docosanoic acids decreased to 0.21% and 0.07% by urea inclusion with urea/free fatty acid preparation by saponification(SPOMFs)ratio as 0.6.In addition,all saturated fatty acids were basically separated.Finally,according to the difference in the solubility of fatty acids in solvents,the C18-C20 unsaturated fatty acids of oleic,linoleic,and linolenic acids and C22 unsaturated fatty acid of erucic acid were removed by solvent crystallization.The content of C18-C20 unsaturated fatty acids decreased to less than 5% with pentanol as the solvent after the first stage solvent crystallization.The content of erucic acid decreased to 3.47% with anhydrous ethanol as the solvent after the second to fifth stage solvent crystallization.The combined process of molecular distillation,urea inclusion and low temperature crystallization innovatively adopted an efficient,simple and easy-toindustrial solvent crystallization method to separate erucic and nervonic acids,obtaining nervonic acid with purity of 96.53% and final yield of 47.99%.

Volatile Components and Antitumor Activity of Ganoderma lucidum Spore Oil and Its Molecular Distillation Components

[Objectives]To compare the effects of molecular distillation on the flavor and antitumor activity of Ganoderma lucidum spore oil.[Methods]G.lucidum spore oil was separated and purified by molecular distillation technology,and the volatile components of different components of molecular distillation were analyzed by gas chromatography-ion mobility spectrometry(GC-IMS)technology.Human liver carcinoma cells(HepG2),human breast cancer cells(MCF-7),and human cervical cancer cells(Hela)were selected as the tumor cell lines to be tested,and the cell viability was detected by the MTT assay.[Results]Molecular distillation effectively reduced small molecular substances produced by oil oxidation in G.lucidum spore oil,such as heptanal,octanal,linalool,hexanal,E-2-octanal,3-ethylpyridine,etc.Among the heavy components,the content of esters was relatively high,mainly including ethyl levulinate,ethyl crotonate,and amyl butyrate.The MTT cytotoxicity test indicated that G.lucidum spore oil and its molecular distillation components had certain inhibitory effects on the growth of three tumor cells,and G.lucidum spore oil crude oil had the most significant antitumor activity.G.lucidum spore oil crude oil,heavy component,and light component had the most significant antitumor activity on HepG2 cells,followed by MCF-7 cells,and the weakest antitumor activity on Hela cells.The quality of G.lucidum spore oil became higher after molecular distillation,and the rancid smell was reduced,and molecular distillation had little effect on the antitumor activity of G.lucidum spores.[Conclusions]Molecular distillation technology can be applied to the refining of G.lucidum spore oil to improve product quality.

Application of molecular interaction volume model in separation of Pb-Sn-Sb ternary alloy by vacuum distillation

Based on the molecular interaction volume model （MIVM）, the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the activity coefficients of Pb Sn-Sb alloy system in the process of vacuum distillation. The calculated results show that the content of Sn in vapor phase increases with the increasing distillation temperature and content of Sn in liquid phase. However, the content of Sn in vapor phase is only 0.45% （mass fraction） while 97% in liquid phase at 1100 ℃, which shows that the separating effect is very well. Experimental investigations on the separation of Pb-Sn-Sb ternary alloy were carried out in the distillation temperature range of 1100-1300 ℃ under vacuum condition. It is found that the Sn content in vapor phase is 0.54% while 97% in liquid phase at 1100 ℃. Finally, the predicted data were compared with the experimental results showing good agreement with each other.

基于MVVM的ReaxFF MD模拟的化学反应数据系统的建立

基于反应力场(reactive force field,ReaxFF)的反应分子动力学模拟的结果分析具有挑战性。国际首个ReaxFF MD化学反应分析及可视化工具VARxMD(visulization and analysis of ReaxFF molecular dynamics)可自动生成不同时刻之间完整的化学反应列表,通过物种检索进一步对反应路径进行分类。但VARxMD目前的反应分析针对的是某一确定条件下单一的ReaxFF MD模拟轨迹,利用VARxMD分析获得一次模拟的完整反应列表需要消耗大量计算资源和时间。本文提出基于数据库来储存VARxMD反应分析结果数据,基于数据库检索进一步分析反应的思路,并采用MVVM(model-view-view model)的系统设计模式、结合渐进式框架Vue.js建立了ReaxFF MD模拟的化学反应数据系统ReaxMDDB(reaction database of ReaxFF MD simulation)。系统应用于多个RP-3模型热解和氧化模拟反应数据的结果表明:该系统不仅实现了多个ReaxFF MD模拟的详细反应的统一分析和化学反应的2D分子结构显示,而且可永久保存模拟获得的反应数据集以备后续进一步分析反应机理。ReaxMDDB具有很好的通用性,为认识不同反应模拟所揭示的共性化学反应机理提供了方便的平台。

Application of Molecular Distillation Process to Extend the True Boiling Point Curve of Petroleum Residues 400 ℃ ＋

True Boiling Point （TBP） distillation is one of the most common experimental techniques for determination of petroleum properties. The methods for performing TBP distillation experiments are described by ASTM D2892 and by ASTM D5236. However, these methods are established for petroleum fractions that reach temperatures up to 565 ~C. In this work, two petroleum residues were distilled in a falling film molecular distillation prototype and the data were used to obtain the extension of the TBP curve above a temperature of 565 ~C. It was possible to extend the TBP curve of both petroleum up to temperatures close to 700 ~C with consistency and continuity in comparison to the standard curve. In addition, an amount of raw material that was been treated as residue could be reused.

A novel purification process for dodecanedioic acid by molecular distillation

A novel purification process is involved to obtain the high purity[>99%(by mass)]dodecanedioic acid(DC_(12)).It involves a re-crystallization followed by molecular distillation from the crude product.The objective of this study is to investigate general conditions,feed rate,distilling temperature and vacuum,necessary for centrifugal distillation of DC_(12).Under the optimum conditions,distilling temperature 180℃,pressure 30 Pa and feed flow rate700 ml·h^(-1),the purity of DC_(12) in the residence reached 97.55%with a yield of 53.18%by the analysis of gas chromatography.Multiple-pass distillation made a considerable contribution by improving the purity to99.22%.Additionally,the effect of pretreatment(re-crystallization) on distillation process was revealed through a series of comparative experiments.

Determination of Thermal Properties of Cuts and Residue Streams Obtained in the Molecular Distillation Process

A real-time sensing of the molecular distillation process temperature by a FLUKE brand thermograph Ti50 IR FlexCam and thermography technique was realized. After completion of the molecular distillation, three properties of heat transport chain cuts and residues obtained in the process were estimated by Differential Scanning Calorimetry （DSC） （specific heat, enthalpy, thermal conductivity）. These properties are of great importance for improving oil characterization and for future modeling and simulation of the molecular distillation process. The results show that through the method of Differential Scanning Calorimetry, profiles have been obtained from the variation of specific heat, enthalpy and thermal condutivity as a function of temperature for samples of cuts from the distillation （ASTM D-2892） and fractions of distillate and residue from the process of molecular distillation.

A Real-time Prediction System for Molecular-level Information of Heavy Oil Based on Machine Learning

Acquiring accurate molecular-level information about petroleum is crucial for refining and chemical enterprises to implement the“selection of the optimal processing route”strategy.With the development of data prediction systems represented by machine learning,it has become possible for real-time prediction systems of petroleum fraction molecular information to replace analyses such as gas chromatography and mass spectrometry.However,the biggest difficulty lies in acquiring the data required for training the neural network.To address these issues,this work proposes an innovative method that utilizes the Aspen HYSYS and full two-dimensional gas chromatography-time-of-flight mass spectrometry to establish a comprehensive training database.Subsequently,a deep neural network prediction model is developed for heavy distillate oil to predict its composition in terms of molecular structure.After training,the model accurately predicts the molecular composition of catalytically cracked raw oil in a refinery.The validation and test sets exhibit R2 values of 0.99769 and 0.99807,respectively,and the average relative error of molecular composition prediction for raw materials of the catalytic cracking unit is less than 7%.Finally,the SHAP(SHapley Additive ExPlanation)interpretation method is used to disclose the relationship among different variables by performing global and local weight comparisons and correlation analyses.

Subpicosecond laser ablation behavior of a magnesium target and crater evolution:Molecular dynamics study and experimental validation

The micro-ablation processes and morphological evolution of ablative craters on single-crystal magnesium under subpicosecond laser irradiation are investigated using molecular dynamics(MD) simulations and experiments.The simulation results exhibit that the main failure mode of single-crystal Mg film irradiated by a low fluence and long pulse width laser is the ejection of surface atoms,which has laser-induced high stress.However,under high fluence and short pulse width laser irradiation,the main damage mechanism is nucleation fracture caused by stress wave reflection and superposition at the bottom of the film.In addition,Mg[0001] has higher pressure sensitivity and is more prone to ablation than Mg[0001].The evolution equation of crater depth is established using multi-pulse laser ablation simulation and verified by experiments.The results show that,under multiple pulsed laser irradiation,not only does the crater depth increase linearly with the pulse number,but also the quadratic term and constant term of the fitted crater profile curve increase linearly.

Molecular dynamics simulation study of nitrogen vacancy color centers prepared by carbon ion implantation into diamond

Nitrogen vacancy(NV)color centers in diamond have useful applications in quantum sensing andfluorescent marking.They can be gen-erated experimentally by ion implantation,femtosecond lasers,and chemical vapor deposition.However,there is a lack of studies of the yield of NV color centers at the atomic scale.In the molecular dynamics simulations described in this paper,NV color centers are pre-pared by ion implantation in diamond with pre-doped nitrogen and subsequent annealing.The differences between the yields of NV color centers produced by implantation of carbon(C)and nitrogen(N)ions,respectively,are investigated.It is found that C-ion implantation gives a greater yield of NV color centers and superior location accuracy.The effects of different pre-doping concentrations(400–1500 ppm)and implantation energies(1.0–3.0 keV)on the NV color center yield are analyzed,and it is shown that a pre-doping concentra-tion of 1000 ppm with 2 keV C-ion implantation can produce a 13%yield of NV color centers after 1600 K annealing for 7.4 ns.Finally,a brief comparison of the NV color center identification methods is presented,and it is found that the error rate of an analysis utiliz-ing the identify diamond structure coordination analysis method is reduced by about 7%compared with conventional identification+methods.

Wiped-Film Molecular Distillation Process

Based on the Bhatnagar-Gross-Krook distillation for two components in the presence equation, a new scheme of wiped-film molecular of inert gas is developed. The equations in the scheme are solved numerically by the method of finite difference and iteration. The new scheme is used to simulate the molecular distillation of dibutyl phthalate and dibutyl sebacate （ DBP-DBS ） mixture. The effects of the inert gas pressure, the distance between the evaporation surface and condensation surface, the rotation rate of blade, and the number of blades on the distillation rate and separation factor are discussed.

Application of molecular interaction volume model in separation of Sn-Zn alloy by vacuum distillation

The activity of components of Sn-Zn binary alloy system was predicted based on the molecular interaction volume model （MIVM）. The calculated values are in good agreement with available experimental data of activities, which indicates that this model is of stability and reliability because the MIVM has a good physical basis. The vapor-liquid phase equilibrium of Sn-Zn alloy system in vacuum distillation was calculated as a function of the activity coefficient. The results show that the content of Sn in vapor phase is 4.2x 10-7 （mass fraction） while in liquid phase it is 90% （mass fraction） at 1 073 K, and the content of Sn in vapor phase increases with increasing the melt temperature and content of Sn in liquid phase. Vacuum distillation experiments were carried out on Sn-Zn alloy for the proper interpretation of the results of the MIVM in the temperature range of 973-1 273 K under pressures of 15-200 Pa. The experimental results show that the content of Sn in vapor phase is 5x 10 6 （mass fraction） while in liquid phase it is 90% （mass fraction） under the operational condition of 1 073 K, 100 rain and 15 Pa. The experimental results are in good agreement with the predicted values of the MIVM for Zn-Sn binary alloy system.

Simulation of Molecular Distillation Process for Lactic Acid

In this work, a procedure to simulate the MD （molecular distillation） process for lactic acid purification was developed. The simulation was carried out with the aid of the Aspen Plus Process Simulator. Flash vessel was used to represent the MD process since the software does not present this unit operation. The simulation results with efficiency factors were in agreement with previously reported experimental data.

Optimization of Molecular Distillation for Removal of Limonene from Ponkan Essential Oil Using Response Surface Methodology

Ponkan (Citrus reticulate Blanco) is one of the most popular citrus fruits for daily consumption and processing in China. In this study, limonene was removed from ponkan essential oil (PEO) by using an effective methodology to estimate the optimum levels of three independent variables of molecular distillation (MD) in order to minimize the limonene content and (b) maximize the removal rate. A three-factor Box-Behnken design (BBD) was employed to evaluate the effect of distilling temperature (45.00~55.00 ℃), wiper rolling speed (150.00~250.00 r/ min) and distilling pressure (25.00~35.00 Pa). The optimum parameters within the experimental range of the variables were extrapolated to be: distilling temperature 47.00℃, wiper rolling speed 203.00 r/min and distilling pressure 30.00 Pa. Optimal values extrapolated by response surface methodology (RSM) for the limonene content and removal rate of the desirable PEO were 47.82% and 84.67%, respectively.

Modeling of Molecular Distillation Parameters： Case Study of Green Coffee Oil （Coffea arabica）

In principle, the free fatty acids, diterpene fatty acid esters and triglycerides from green coffee oil can be separated effectively, by a suitable separation process, due to the differences between molar mass and vapor pressures. In addition, in the case of component separation by molecular distillation, boiling point is replaced by evaporation rate at a given temperature. Several experiments and theoretical analyses have been carried out to identify the impact of important parameters （mean free path, evaporation rate, relative volatility and Knudsen number）, which determine the performance of these processes and degree of separation. In this work, a process development based on molecular distillation, for the enrichment of coffee diterpenes from green coffee oil is presented. The distillates were enriched in diterpene fatty acid esters and free fatty acids, while the residues were enriched in high molar mass triglycerides.

基于MD模拟的低能FIB辐照金刚石靶材亚表层损伤形成机理研究

聚焦离子束(focused Ion beam,FIB)作为一种用于金刚石微铣刀的特种加工方式,其引发的损伤程度直接关联到刀具的加工性能和寿命。课题组采用LAMMPS软件进行分子动力学(Molecular Dynamics,MD)模拟,结合SRIM软件的分析结果,探究单晶金刚石亚表层损伤的形成机理和入射离子能量对损伤深度和范围的影响。模拟结果表明:随着入射离子能量的提升,离子束在材料内的渗透深度及引起的非晶层和点缺陷损伤均有所增加;进一步的研究发现损伤形成过程中材料局部温度的上升可能诱发自退火现象,且与离子入射能量成正比,该现象对于理解聚焦离子束加工引起的损伤有着至关重要的意义;而势能的变化与损伤形成之间的显著对应关系揭示了第一邻近原子的势能明显高于第二邻近原子,进而高于Other类型原子,这一发现有助于深入理解损伤形成的微观过程。因此,精确控制入射能量是实现金刚石材料高精度聚焦离子束加工的关键,且对自退火效应和势能变化的研究对损伤监控与控制同样重要。

Molecular Simulation of Methane Adsorption in Different Micro Porous Activated Carbons at Different Temperatures

We employed the previously developed micro porous activated carbon models of different pore sizes ranges of 9-11?,10-12?,and 13-16?that were constructed by molecular simulation method based on a random packing of platelets of carbon sheets,functionalized with oxygen containing groups,to study the adsorption behavior of methane molecules.In studying methane adsorption behavior,we used Grand Canonical Monte Carlo and Molecular Dynamics methods at different temperatures of 273.15,298.15 and303.15 K.Adsorption isotherms,isosteric heats of adsorption,adsorption energy distributions and porosity changes of the models during adsorption process were analyzed and discussed.Furthermore,radial distribution Functions,relative distribution and diffusion coefficients of methane molecules in activated carbon models at different temperatures were studied.After the analysis,the main results indicated that large micro pores activated carbons were favorable for storing methane at lower temperatures and small micro pores were the most favorable for adsorbing methane molecules at higher temperatures.Interestingly,the developed model structures showed high capacities to store methane molecule at ambient temperatures and low pressure.

Exploring unbinding mechanism of drugs from SERT via molecular dynamics simulation and its implication in antidepressants

The human serotonin transporter(SERT)terminates neurotransmission by removing serotonin from the synaptic cleft,which is an essential process that plays an important role in depression.In addition to natural substrate serotonin,SERT is also the target of the abused drug cocaine and,clinically used antidepressants,escitalopram,and paroxetine.To date,few studies have attempted to investigate the unbinding mechanism underlying the orthosteric and allosteric modulation of SERT.In this article,the conserved property of the orthosteric and allosteric sites(S1 and S2)of SERT was revealed by combining the high resolutions of x-ray crystal structures and molecular dynamics(MD)simulations.The residues Tyr95 and Ser438 located within the S1 site,and Arg104 located within the S2 site in SERT illustrate conserved interactions(hydrogen bonds and hydrophobic interactions),as responses to selective serotonin reuptake inhibitors.Van der Waals interactions were keys to designing effective drugs inhibiting SERT and further,electrostatic interactions highlighted escitalopram as a potent antidepressant.We found that cocaine,escitalopram,and paroxetine,whether the S1 site or the S2 site,were more competitive.According to this potential of mean force(PMF)simulations,the new insights reveal the principles of competitive inhibitors that lengths of trails from central SERT to an opening were~18A for serotonin and~22 A for the above-mentioned three drugs.Furthermore,the distance between the natural substrate serotonin and cocaine(or escitalopram)at the allosteric site was~3A.Thus,it can be inferred that the potent antidepressants tended to bind at deeper positions of the S1 or the S2 site of SERT in comparison to the substrate.Continuing exploring the processes of unbinding four ligands against the two target pockets of SERT,this study observed a broad pathway in which serotonin,cocaine,escitalopram(at the S1 site),and paroxetine all were pulled out to an opening between MT1b and MT6a,which may be helpful to understand the dissociation mechanism of antidepressants.

分子动力学模拟在沥青体系中的应用研究进展

随着计算机技术的飞速发展,分子模拟方法已被广泛应用于各个领域。本文总结了沥青分子模型、老化沥青模型、集料模型的构建方法以及基质沥青模型的验证方法。通过分子动力学(MD)模拟,探讨了沥青的性质与性能、沥青的扩散现象、改性剂对沥青的改性作用、沥青老化与再生以及沥青与集料的界面相互作用。MD模拟方法能够预测沥青材料的性能,包括基质沥青的力学性能、低温性能、抗老化性能、自愈合性能,基质沥青与改性剂的相容性以及沥青与集料界面的力学性能、黏附性等性能,架起了宏观和微观行为之间的桥梁,为MD模拟在沥青材料的广泛应用提供了指导。但MD模拟在沥青体系中还需要进一步完善,如初始模型的建立、力场的优化和模型验证等,目前分子动力学模拟只关注沥青材料与改性剂之间的物理作用,缺少对两者之间化学作用的研究。此外,分子动力学在沥青混合料中的应用目前只限于沥青与集料界面之间的研究。最后,对MD模拟在沥青体系中的未来发展方向进行了展望,在未来需要使用MD方法来研究沥青的高温流变性能、沥青与改性剂的界面模拟以及多种改性剂与沥青之间的相互作用。此外,还需要探究多种因素(如裂缝宽度、改性剂、温度和再生剂)共同作用下对沥青自愈合性能的影响,为了探究沥青与改性剂之间的化学相互作用,建议结合量子力学等其他模拟方法进行研究,在沥青混合料方面建议结合有限元等模拟方法来研究沥青混合料的性能。