Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences
Not a member yet
3266 research outputs found
Sort by
Large-Scale Production of V6O13 Cathode Materials Assisted by Thermal Gravimetric Analysis–Infrared Spectroscopy Technology
No full textLiang, Y., Bai, X., Jiang, Y., Wang, M., He, J. and Mcminn, A. (2016) Distribution of marine viruses and their potential hosts in Prydz Bay and adjacent Southern Ocean, Antarctic. POLAR BIOLOGY, 39, 365-378.
No full textDesign and operation of a pilot plant for biomass to liquid fuels by integrating gasification, DME synthesis and DME to gasoline
No full textBased on a promising process of biomass to liquid (BTL) fuels, a pilot-scale plant including gasification, direct synthesis of dimethyl ether (DME) and DME to gasoline was developed. The evaluations of the designed facilities and the optimization of the operation parameters for the whole system were carried out. The several running tests demonstrated the feasibility of converting biomass to high octane gasoline in the developed pilot plant. The adopted critical components of the facilities were verified and the anticipated design goal was achieved. The operating results showed that both the pressure and gas hourly space velocity (GHSV) not only influenced the CO conversion and the DME yield, but also had a significant effect on the manipulation of the reaction heat in the adiabatic reactor. High pressure and low GHSV favored the high CO conversion and the DME yield. Considering CO conversion and temperature controlling of the adiabatic reactor, the optimized pressure and GHSV of the synthesis process were 2.2-2.5 MPa and 1200 h(-1), respectively. The per-pass conversion of CO and the production capacity of gasoline were about 45% and 4.4 kg/h, respectively under this condition. (C) 2016 Elsevier Ltd. All rights reserved
Extending two-dimensional pi-conjugation length by introducing the alkoxybiphenyl unit for efficient benzodithiophene based photovoltaic polymer
No full textA novel monomer alkoxybiphenyl-substituted benzodithiophene (BDTBP) was synthesized and used as the donor to construct a donor-acceptor copolymer PBDTBP-DTffBT with 4,7-di(4-(2-ethylhexyl)-2-thienyl)-5,6-difluoro-2,1,3-benzothiadiazole (DTffBT) as the acceptor unit. Compared with the corresponding polymer PBDTP-DTffBT based on alkoxyphenyl-substituted BDT, PBDTBP-DTffBT exhibits a red-shifted UV-vis absorption spectra due to its extended pi-conjugation structure. The maximum power conversion efficiency (PCE) of PBDTBP-DTffBT based polymer solar cells (PSCs) is 6.70% with V-oc = 0.85 V, J(sc) = 12.72 mA cm(-2) and FF = 62.14%, and the hole mobility is 3.45 x 10(-4) cm(2) V-1 s(-1) while the maximum PCE of PSCs based on PBDTP-DTffBT is only 4.91% and the hole mobility is 1.70 x 10(-5) cm(2) V-1 s(-1). These findings demonstrate that BDTBP unit is a promising building block for constructing a copolymer with high hole mobility, and extending the pi-conjugation length on the alkoxyphenyl-substituted BDT is helpful to improve the photovoltaic properties
Synthesis of novel chiral imidazolium stationary phases and their enantioseparation evaluation by high-performance liquid chromatography
No full textTwo novel chiral stationary phases (CSPs) were prepared by bonding chiral imidazoliums on the surface of silica gel. The chiral imidazoles were derivatized from chiral amines, 1-phenylethylamine and 1-(1naphthyl) ethylamine. The obtained CSPs were characterized by Fourier Transform Infrared (FT-IR) spectroscopy and elemental analysis (EA), demonstrating the bonding densities of CSP 1 and CSP 2 were 0.43 mmol g(-1) and 0.40 mmol g(-1), respectively. These two CSPs could be used to availably separate 8 pharmaceuticals, 7 mandelic acid/its derivatives, 2 1-phenylethylamine derivatives, 1 1,10-bi-2-naphthol, and 1 camphorsulfonic acid in high-performance liquid chromatography (HPLC). It is found that CSP 1 could effectively enantioseparate most chiral analytes, especially the acidic components, while CSP 2 could enantiorecognize all chiral analytes, although a number of components did not achieve baseline separation. Additionally, the effects of mobile phase composition, mobile phase pH and salt content, chiral selector structures, and analyte structures on the enantiorecognitions of the two CSPs were investigated. It is found that high acetonitrile content in mobile phases was conducive to enantior-ecognition. Mobile phase pH and salt content could alter the retention behaviors of different enantiomers of the same chiral compound, resulting in better enantioresolution. Moreover, both chiral selector structures and substituted groups of analytes played a significant role in the separation of chiral solutes. (C) 2016 Elsevier B.V. All rights reserved
论促进博硕士学位论文公开的策略
No full text<p>
在分析博硕士学位论文公开现状的基础上，文章指出学位论文公开存在法律支持不完善、非法公开、公开数量和范围有限、公开时间不当等问题，提出针对性对策，包括完善有关法律制度、完善作者公开授权、加强公开过程控制、多渠道免费公开等，以促进学位论文合理公开传播。</p
Overexpression of glucose-6-phosphate dehydrogenase enhanced the polyunsaturated fatty acid composition of Aurantiochytrium sp SD116
No full textAurantiochytrium sp. (Thraustochytriaceae, Stramenopiles) is a highly promising polyunsaturated fatty acid (PUFA) resource due to its high docosahexaenoic acid (DHA) production. The reducing agent NADPH is essential for the production of PUFA and other fatty acids, and glucose-6-phosphate dehydrogenase (G6PDH) is one of the most important enzymes for NADPH regeneration in Aurantiochytrium. To investigate whether PUFA production could be enhanced by stimulating G6PDH, a recombinant strain, termed SD116::G6PDH, was constructed by overexpressing G6PDH in Aurantiochytriumsp. SD116. Although decreased cell growth and fatty acid production were observed, G6PDH overexpression changed the fatty acid profile and enhanced the proportion of PUFA in lipids by 10.6%. These results confirmed the positive effect of G6PDH activity on PUFA production and suggested that the manipulation of NADPH production is a promising strategy for increasing PUFA production in Aurantiochytrium. (C) 2016 Elsevier B.V. All rights reserved
无
No full text香叶醇是一种非环单萜醇类化合物，作为玫瑰系香精的主剂，香叶醇广泛应用于日化、烟草和食品等领域。此外，还可用作天然低毒防虫剂及新型的化学防癌制剂。国内对香叶醇的年需求量超过1000吨，供不应求，缺口达上百吨。目前市场上香叶醇的主要来源是从天然植物中提取挥发油。但是由于植物中香叶醇含量很低，导致提取成本过高，且由植物挥发油中含有多种成分，提取出来后与其他挥发油成分较难分离。化学法也可合成出香叶醇，但化学合成法又存在石油基原料不可持续，反应过程环境污染严重，选择性差等瓶颈问题，且化学合成产物“非天然”，消费者的认可度低。
以葡萄糖等廉价的生物质为原料，利用基因工程菌合成香叶醇已成为未来发展趋势。本研究利用代谢工程手段，在大肠杆菌体内构建了香叶醇生物合成途径，并研究了磷酸酶和香叶醇合成酶这两种类型酶对催化香叶基焦磷酸GPP合成香叶醇的作用，最后利用发酵工程技术，实现了香叶醇的高效合成。取得主要进展如下：
（1）探索了磷酸酶对香叶醇合成的作用。萜类化合物的生物合成一般需要特异性的萜类合成酶。已报道的香叶醇生物合成都是利用植物来源的香叶醇合酶催化底物GPP获得。然而，由于香叶醇的特殊结构，推测还可利用磷酸酶，通过水解去磷酸化直接形成香叶醇，但至今没有相关研究。本研究通过对来源于酿酒酵母的磷酸酶DPP1和LPP1，以及来源于大肠杆菌的ADP核糖焦磷酸水解酶 NudF 和碱性磷酸酶PhoA 进行体外酶反应研究，首次发现PhoA可在体外催化香叶基焦磷酸GPP合成香叶醇。随后，通过在大肠杆菌中同时过表达杂合的MVA途径、香叶基焦磷酸合成酶基因以及碱性磷酸酶基因phoA，建立了香叶醇生物合成途径，并在摇瓶水平合成出5.3 mg/l 香叶醇。相关成果为香叶醇及其他类似结构萜醇类化合物的生物合成提供了新的思路。
（2）研究了大肠杆菌对香叶醇和香叶醇乙酸酯的生物转化。本研究首次证明大肠杆菌可催化香叶醇和香叶醇乙酸酯相互转化。大肠杆菌E. coli BL21 (DE3) 可将 40% 以上外源香叶醇转化为香叶醇乙酸酯；同时，大肠杆菌中的乙酰酯酶AES 可水解香叶醇乙酸酯形成香叶醇，经过2h 的体外反应，75%的香叶醇乙酸酯转化为香叶醇。
（3）构建了高效的香叶醇合成菌并优化了香叶醇发酵体系。通过在大肠杆菌中共表达了杂合甲羟戊酸合成途径（MVA途径）、香叶基焦磷酸合成酶GPPS2和香叶醇合成酶GES，构建了高效工程大肠杆菌LWG6，在摇瓶水平可合成出68.6mg/L香叶醇。在5L发酵体系中，首先通过添加肉豆蔻异丙酯，形成双相发酵系统，有效解决了香叶醇在发酵罐中的挥发问题，其次，通过发酵调控实现了香叶醇乙酸酯转化为香叶醇，使香叶醇的终产量提高到2.0 g/L，该产量是已有微生物法合成香叶醇报道的11倍。
以葡萄糖为原料合成香叶醇等萜类化合物的过程中有二氧化碳的产生，不仅造成碳损失，降低了理论产率，同时，会增加二氧化碳排放量，导致温室效应的加剧。此外，已有异戊二烯、香叶醇等萜类化合物的微生物合成都是在有氧条件下进行。由于萜类化合物多数具有强挥发性，有氧发酵会加速产物的挥发，增加了产物收集的难度和成本。而厌氧发酵合成萜类化合物的报道很少，其主要原因是厌氧条件下缺少电子受体，过表达外源途径往往会造成细胞体内的氧化还原不平衡，从而导致目标产物产率较低。针对上述问题，本研究以MVA合成途径中的重要中间体甲羟戊酸 (MVA)生物合成为代表，在厌氧条件下开展了碳原子高效利用研究。主要进展如下：
（1）利用NOG途径厌氧发酵合成MVA。
非氧化的糖酵解途径（NOG途径）是2013年新发现的一条途径，与传统糖酵解途径（EMP途径）相比，NOG可在厌氧条件下将1分子葡萄糖转化为3分子乙酰磷酸，转化过程中没有二氧化碳产生，可有效提高碳原子的利用。本研究在大肠杆菌BL21（DE3）中构建了利用NOG途径合成MVA的代谢途径，试图提高MVA的产率。然而，和预期结果相反，在大肠杆菌体内当引入NOG途径后，在厌氧发酵条件下，MVA的产率不仅没有提高反而下降到原有的1/3。过表达磷酸乙酰转移酶基因pta和去除P-loop NTPase部分的ptaF3后，还是不能提高MVA产率，反而使MVA产率下降到对照菌的0.053倍和0.09倍。
（2）通过联产琥珀酸和MVA提高原料碳的综合利用。通过过表达pyc基因和MVA上游途径，构建出了甲羟戊酸和琥珀酸的联产途径。在厌氧条件下，联产菌株LWPYC1合成出1.8g/L MVA和5.1g/L琥珀酸，两个产物的总碳摩尔产率提高到对照菌株的2倍。在此基础上，在厌氧发酵过程中，利用CO2代替为N2，利用K2CO3+KOH代替氨水，通过外源碳源的补加，使联产菌株LWPYC1合成MVA的产量提高到5.9 g/L, 琥珀酸产量为6g/L，两个产物的总碳摩尔产率提高到对照菌株的3倍。最后，进一步敲除乳酸脱氢酶基因ldhA，使MVA的产量提高到12.2 g/L, 琥珀酸的终浓度达7.8g/L，两个产物的总碳摩尔产率提高到对照菌株的9倍。The monoterpene geraniol, which is emitted from flowers, takes an important role in flavor and fragrance industries due to its pleasant rose-like odor. Geraniol also exhibits huge potential in pharmacy and agrochemistry. Growing world demand for aroma chemicals and fuels has led to an increased demand for geraniol. Fractional distillation of plant essential oils is the major method for geraniol manufacture, but high cost and other limitations, such as weather dependence and plant diseases, limited the supplies of geraniol. For the chemical-synthesis method, synthesis from petrochemicals is not sustainable and often lacks of substrate selectivity, which may cause the formation of undesirable racemic mixtures. The disadvantages of both methods and the rising interest in natural products have sparked people to seek sustainable technologies for geraniol production.
Converting renewable resources into monoterpene products by engineered microorganisms was interesting technology and developed quickly, which have the advantages of fast growth, no need for land during their growth and sustainable development. In this study, we tried to assemble a new pathway for geraniol products in E. coli, and several strategies to increase the production efficiency and selectivity were tested.
(1) Utilization of phosphatase in the bioproduction of geraniol. Geraniol is likely to be synthesized from geranyl diphosphate (GPP). It has been hypothesized that phosphatases can catalyze geranyl diphosphate (GPP) into geraniol. But, whether and which phosphatases can transform GPP to geraniol has remained unanswered up to now. In this paper，the catalysis ability of four different types of phosphatases were studied with GPP as substrate in vitro, and just alkaline phosphatase (PhoA) from Escherichia coli can catalyze GPP into geraniol. Moreover, in order to confirm the ability of PhoA in vivo, the heterologous mevalonate pathway and geranyl diphosphate synthase gene from Abies grandis were co-overexpressed in E. coli with PhoA gene and 5.3±0.2 mg/l geraniol was produced from glucose in flask-culture.
(2) Biotransformation between geranyl acetate and geraniol by E.coli. For the first time, the biotransformation between geranyl acetate and geraniol by E.coli was proved. More than 40% of fed geraniol was converted into geranyl acetate by E. coli BL21 (DE3). Moreover, we revealed the role of acetylesterase (Aes, EC 3.1.1.6) from E. coli in hydrolyzing of geranyl acetate to geraniol and about 75% of geranyl acetate was converted into geraniol after 2 h of incubation in vitro.
(3) Engineering E. coli for high-yield geraniol production. Recombinant overexpression of Ocimum basilicum geraniol synthase, Abies grandis geranyl diphosphate synthase and a heterotic mevalonate pathway in E. coli BL21 (DE3) enabled the production of up to 68.6±3 mg/L geraniol in shake flasks. Initial fed-batch fermentation only increased geraniol production to 78.8 mg/L. To further improve the production yield, the fermentation conditions were optimized. Firstly, 81.4% of fed geraniol was lost during the first 5 h of fermentation in a solvent-free system. Hence, isopropyl myristate was added to the culture medium to form an aqueous-organic two-phase culture system, which effectively prevented volatilization of geraniol. Secondly, fermentation condition were optimized and geraniol production reached up to 2.0 g/L with biotransformation of 88.8% geranyl acetate to geraniol by our strategy.
Mevalonate is an intermediate metabolites in MVA pathway, which is the precursor of geraniol, isoprenen, carotenoids, artemisinin, paclitaxel and other high value-added products. MVA can be biosynthesized from acetyl coenzyme A, which is produced from glucose through EMP pathway. However, there is carbon dioxide producted in this process and caused carbon loss. In addition, the pervious studies on terpenoid biosynthesis were most carried out under aerobic conditions, which will increase the difficulty and costs of terpenoid collection for its volatility. Overexpression of heterologous genes maybe lead to the unblance of cell under anaerobic conditions, which will result in the lower production and productivity. According to the above problems, this study explores the ways for carbon utilization under the anaerobic condition. The main results as follows:
(1) Use NOG pathway for MVA biosynthesis under anaerobic fermentation. NOG pathway was discovered in 2013. Compared with the traditional EMP pathway, 1 mol glucose can be convert to 3 mol acetyl phosphate and without carbon dioxide produced under anaerobic conditions by NOG pathway. In this study, we tried to improve the yield of the MVA and MVA biosynthesis with NOG pathway was constructed in E. coli BL21 (DE3). However, when introducing NOG way in E. coli, the yield of the MVA decreased to 1/3 of control. Overexpression of acetyl transferase gene pta or ptaF3, which removal of P - loop NTPase part of pta, MVA yeild down to 0.053 times and 0.09 times of control.
(2) Co-production of succinic acid and MVA to increase the comprehensive utilization of carbon. pyc gene and MVA upstream were co-expression in E.coli to co-production of succinic acid and MVA. Under anaerobic conditions, the co-production strains LWPYC1 synthetic 1.8 g/L MVA and 5.1 g/L succinic acid. The total production carbon conversion rate increase to 2 times of control. Moreover, adding exogenous carbon dioxide to fermentation process and MVA production increased to 5.9 g/L and succinic acid production reached 6 g/L while total carbon conversion rate increased to three times of control. Finally, lactic acid dehydrogenase gene ldhA was knockout, which lead to the total carbon conversion rate increase to 10 times of control while MVA prodction up to 12.2 g/L and succinic acid reach 7.8 g/L
有机光伏材料中光诱导过程的量子动力学研究
No full text有机光伏材料的能量转换过程，对实现可持续发展具有重要的意义。商业化制造的太阳能电池大多基于无机半导体材料（如硅），面临成本和污染等问题，因此急需发展新型的太阳能电池。近年来，基于有机光伏材料制造的有机太阳能电池获得了广泛关注。该类电池具有备选材料丰富，成本较低，容易加工，可以实现柔性器件制备等优点。但是有机太阳能电池存在光电转换效率较低等问题，目前还无法产业化。实验学家主要通过设计新材料、控制和优化制作条件等方法调控器件整体性能，提高光电转换效率。从理论层面上研究有机太阳能电池工作机理，对指导实验进行材料设计和器件制作，进而提高有机太阳能电池的光电转换效率具有重要意义。
第一部分工作，光诱导的激发态过程中，单态裂解现象是近年来在有机光伏材料中发现的一种光诱导现象。因其可以成倍的提高有机太阳能电池的光电转换效率，近年来得到了广泛的关注。但是单态裂解现象的机理一直存在争议。本文中我们使用多层多组态含时Hartree（ML-MCTDH）动力学方法研究了并五苯体系三态模型下的单态裂解现象。ML-MCTDH动力学结果表明该体系中单态裂解现象是由电荷转移态参与的超交换机制决定的。同时我们仔细研究了不同频率的振动自由度在单态裂解动力学中的作用，发现与电子跃迁共振的有限的几个振动自由度对动力学的贡献比较大，这一发现可以通过费米黄金规则的框架下通过超交换机理来理解。作为一种数值精确的动力学方法，ML-MCTDH研究不仅确定了单态裂解动力学的微观机理，同时还可以作为标准检测其他近似的动力学方法的准确性。
第二部分工作，光诱导的电子转移过程对有机光伏材料的光电转换起着至关重要的作用。我们对模型体系蒽C60给-受体间的电子转移过程从理论上进行了动力学研究。通过量化计算构建了全维度的电子转移模型哈密顿。量子动力学方法使用多组态含时Hartree（MCTDH）和多层多组态含时Hartree（ML-MCTDH）方法。ML-MCTDH允许我们对包含4个电子态246个振动自由度的全维电子转移模型哈密顿进行量子动力学研究。计算结果显示蒽C60给-受体间存在超快的电子转移过程。这部分的工作也表明ML-MCTDH是一种可以处理上百自由度的复杂系统的非常强大的量子动力学方法。
第三部分工作，1,4-diazapentalene heteroacenes是一种潜在的可用于有机场效应晶体管的n型半导体材料，因具有反芳香性而存在合成方面的困难。因此理论研究结构-稳定性关系可以为实验设计合成稳定的衍生物提供有益的指导。衍生物的主要设计思想包括：对中心母核的线性、非线性延拓，给电子、缺电子基团取代，给电子、缺电子杂环取代等。我们通过理论计算衍生物的核独立化学位移NICS(1)zz和重组能，理解其结构稳定性和电荷传输性质。研究发现线性融合芳香环可以增加衍生物的稳定性，缺电子杂环的取代也可以增强衍生物的稳定性。此外，线性融合芳香环以及缺电子杂环的取代也可以有效的降低电子输运的重组能。所以这两种方式可以为实验设计更稳定高效的有机场效应晶体管材料提供理论指导。
总之，本文通过使用近年来发展起来的全量子动力学方法多组态含时Hartree（MCTDH）以及多层多组态含时Hartree（ML-MCTDH）方法，对并五苯体系三态模型下的单态裂解现象以及蒽C60给-受体间电子转移过程进行了理论研究。通过动力学研究理解了单态裂解现象以及蒽C60给-受体间电子转移过程的微观机理。同时通过这部分动力学的工作也证实了ML-MCTDH是一种可以处理复杂系统的量子动力学计算的非常强大的方法。同时本文通过量化计算理论模拟了1,4-diazapentalene heteroacenes及其衍生物的稳定性和电荷传输性质，为指导实验合成稳定高效的有机场效应晶体管材料提供了理论指导。对场效应晶体管材料设计与筛选，提高能源利用率，促进产业发展都具有积极的意义。The solar energy conversion in organic photovoltaic materials, has important significance to realize the sustainable development. The commercial manufacturing solar cell is mostly based on inorganic semiconductor material (such as silicon), which is expensive and have pollution problems. Therefore it’s urgent to develop novel solar cell. In recent years, organic solar cell based on organic photovoltaic materials gained widespread attention for many reasons, such as the rich alternative materials, low cost, easy processing, and can achieve flexible device fabrication. But photoelectric conversion efficiency of organic solar cell is low, and still unable to industrialization. The experimental scientists design new materials, control the overall performance and optimization production conditions to improve the photoelectric conversion efficiency of organic solar cells. From the theoretical level to investigate the mechanism and guide the material design is very important for the solar energy conversion.
Firstly, Singlet fission (SF) is supposed to potentially improve the efficiency of solar energy conversion in organic photovoltaic systems. The multilayer multiconfigurational time-dependent hartree (ML-MCTDH) method was employed to describe the singlet fission of the pentacene system with a three-state model. The ML-MCTDH result agrees well with the previous simulations using the Redfield theory, the hierarchical equation of motion (HEOM) and the symmetrical quasi-classical (SQC) theory. We carefully investigated the role of vibrational modes with different frequencies in singlet fission dynamics. Interestingly, we observed the important contribution of a few modes with frequency resonance to electronic transition. Such a finding can be understood by revisiting the super-exchange mechanism within the framework of Fermi’s golden rule. As a numerically exact method, ML-MCTDH not only provides an accurate description of the microscopy insight of the SF dynamics but also provides benchmark results to examine the performance of other approximated dynamical methods.
Secondly, Electron transfer at the donor-acceptor heterojunctions plays a critical role in the photoinduced process during the solar energy conversion in organic photovoltaic materials. We theoretically investigate the electron transfer process in the anthracene/C60 donor-acceptor complex by using quantum dynamics calculations. The electron-transfer model Hamiltonian with full dimensionality was built by quantum-chemical calculations. The quantum dynamics calculations were performed using the multiconfigurational time-dependent Hartree theory (MCTDH) and multilayer (ML) MCTDH methods. The later approach (ML-MCTDH) allows us to conduct the comprehensive study on the quantum evolution of the full-dimensional electron-transfer model including 4 electronic states and 246 vibrational degrees of freedom. Our quantum dynamics calculations exhibit the ultrafast anthraceneC60 charge transfer process because of the strong coupling between excitonic and charge transfer states. This work demonstrates that the ML-MCTDH is a very powerful method to treat the quantum evolution of complex systems.
Thirdly, 1,4-Diazapentalene heteroacenes are potential n-type semi-conductors which could be used as a new type of materials for organic field-effect transistors (OFETs), but their synthesis is still challenging due to their antiaromaticity. The study on their structure-stability relationship should provide useful guidance to the design of stable diazapentalenes. We examined the stability of several types of heteroacenes bearing the 1,4-diazapentalene core using NICS(1)zz calculations. The influence of the fusion pattern, the introduction of substituents, and the incorporation of other heterocycles on the antiaromaticity of the central 1,4-diazapentalene core was systematically studied. It was found that the linear fusion of aromatic rings to the antiaromatic core increases the stability of the heteroacene. The fusion of electron-poor heterocyclic rings also enhances the stability effectively, while the fusion of electron-rich heterocyclic rings destabilizes the system. In addition, the combination of the linear fusion pattern or introduction of electron-poor heterocyclic rings to the antiaromatic core also reduces the reorganization energy for electron transport, suggesting a way to achieve better n-type semiconductors.
In summary, the singlet fission of the pentacene system with a three-state model and the electron transfer process in the anthracene/C60 donor-acceptor complex was investigated by the recently developed multiconfigurational time-dependent Hartree theory (MCTDH) and multilayer multiconfigurational time-dependent hartree (ML-MCTDH) method. The dynamics results give the accurate description of the microscopy insight of the SF dynamics and the ultrafast anthraceneC60 charge transfer process. At the same time this work also demonstrate that ML-MCTDH is a very powerful method to treat the quantum evolution of complex systems. At the same time, stability and charge transport properties of different molecular structures based on 1,4-diazapentalene heteroacenes were simulated, which provide a theoretical guide to synthesis stable and efficient OFET materials