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Petroleum Research 2022年第3期7卷 366-371页

作者： Shamala Devi Vijayakumar Junaidi Zakaria Norida Ridzuan Author's Faculty of Chemical and Process Engineering Technology Universitiy Malaysia Pahang26300GambangPahangMalaysia

Wax molecules tend to aggregate,and form wax solid at low temperature and result in a wax deposition.Chemical wax inhibitors are introduced to prevent wax deposition.However,the performance of chemical wax inhibitors is temperature dependent.Computational method using Molecular Dynamics(MD)simulation is used in this research to investigate how temperature affects wax inhibition using 2,5,8,11 Tetramethyl 6 dodecyn-5,8 Diol Ethoxylate Gemini surfactant(GS)and nanoparticles silicon dioxide(NP1),tin oxide(NP2),and nickel oxide(NP3).Wax-wax interaction of H58⋯H61of n-icosane and wax-solute interaction of hydrogen atom from n-icosane wax and carbonyl oxygen atoms from GS and NPs was investigated via radial distribution function analysis(rdf).The findings revealed that GS/NPs blends have a better chance of wax inhibition than corresponding individuals.Besides that,wax-wax interaction was strongest at 288K,indicating the higher chances of wax formation at low temperature.MD simulation is a promising tool for identifying atoms responsible for the wax formation and inhibition and can be used for chemical wax inhibitor screening for different temperature.

关键词： Gemini surfactant Nanoparticles rdf analysis intermolecular interaction Temperature

intermolecular interaction of HMX: an Application of ONIOM Methodology

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Chemical Research in Chinese Universities 2004年第5期20卷 602-605页

作者： JUXue-hai BEIFeng-li XIAQi-ying XIAOHe-ming DepartmentofChemistry NanjingUniversityofScienceandTechnologyNanjing210094P.R.China

Ab initio calculations at the B3LYP/3-21G^(**), HF/3-21G>^(**) and ONIOM(HF/3-21G^(**): AM1) levels of the theory in combination with counterpoise procedure for BSSE correction were performed on HMX dimers. There exist two O...H intermolecular contacts and the dispersion forces are dominant in the dimers. The corrected binding energies of the dimer are -15.10 and -17.81 kJ/mol at the HF/3-21G^(**) and \{ONIOM(HF/3-21G^(**): AM1) \}levels, respectively. The calculation by the B3LYP method gives irrational corrected binding energies though it produces similar intermolecular distances as those produced by the HF or \{ONIOM\} method. The geometrical parameters, the contact distances and the binding energies demonstrated, for the first time, the validity of the ONIOM method applied in the calculation of the parameters of intermolecular interactions.

关键词： HMX dimer intermolecular interaction Ab initio ONIOM methodology

Ionic liquids as the effective technology for enhancing transdermal drug delivery: Design principles, roles, mechanisms, and future challenges

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Asian Journal of Pharmaceutical Sciences 2024年第2期19卷 38-51页

作者： Xuejun Chen Ziqing Li Chunrong Yang Degong Yang Department of Pharmacy Shantou University Medical CollegeShantou 515041China Guangdong Provincial Key Laboratory of Infectious Diseases and Molecular Immunopathology Shantou University Medical CollegeShantou 515041China

Ionic liquids (ILs) have been proven to be an effective technology for enhancing drug transdermal absorption. However, due to the unique structural components of ILs, the design of efficient ILs and elucidation of action mechanisms remain to be explored. In this review, basic design principles of ideal ILs for transdermal drug delivery system (TDDS) are discussed considering melting point, skin permeability, and toxicity, which depend on the molar ratios, types, functional groups of ions and inter-ionic interactions. Secondly, the contributions of ILs to the development of TDDS through different roles are described: as novel skin penetration enhancers for enhancing transdermal absorption of drugs;as novel solvents for improving the solubility of drugs in carriers;as novel active pharmaceutical ingredients (API-ILs) for regulating skin permeability, solubility, release, and pharmacokinetic behaviors of drugs;and as novel polymers for the development of smart medical materials. Moreover, diverse action mechanisms, mainly including the interactions among ILs, drugs, polymers, and skin components, are summarized. Finally, future challenges related to ILs are discussed, including underlying quantitative structure-activity relationships, complex interaction forces between anions, drugs, polymers and skin microenvironment, long-term stability, and in vivo safety issues. In summary, this article will promote the development of TDDS based on ILs.

关键词： Transdermal drug delivery system Ionic liquid Quantitative structure-activity relationship intermolecular interaction

分子间相互作用调控丝素蛋白/聚丙烯酰胺水凝胶的网络形貌和β片结晶,赋予水凝胶优异的黏附、应变和传感性能

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Science China Materials 2024年第5期67卷 1533-1542页

作者：杨德桢孙传强韩哲袁宝刚潘栋陈金传许华杰刘春太申长雨 State Key Laboratory of Structural Analysis Optimization and CAE Software for Industrial EquipmentNational Engineering Research Center for Advanced Polymer Processing Technologythe Key Laboratory of Advanced Materials Processing&Mold of Ministry of EducationZhengzhou UniversityZhengzhou450002China

丝素蛋白(SF)作为一种特殊的天然聚合物,具有优异的生物相容性、生物降解性和双亲性,是制备柔性传感器的良好候选者.然而,丝素蛋白的高结晶度和结晶不可控性使获得这种出色的仿生水凝胶传感器具有挑战性.纯SF水凝胶是脆性的,没有黏性.在... 详细信息

丝素蛋白(SF)作为一种特殊的天然聚合物,具有优异的生物相容性、生物降解性和双亲性,是制备柔性传感器的良好候选者.然而,丝素蛋白的高结晶度和结晶不可控性使获得这种出色的仿生水凝胶传感器具有挑战性.纯SF水凝胶是脆性的,没有黏性.在此,我们通过引入聚丙烯酰胺(PAM)到SF水凝胶中来解决这一问题.由于SF/PAM水凝胶具有较强的分子间相互作用,其网络形貌由欧几里得孔改变为非欧几里得孔.同时,其β片结晶很容易被抑制到纳米尺度.这些演变不仅使SF/PAM水凝胶具有优异的机械性能,而且具有出色的黏附性能.与纯PAM水凝胶相比,SF8/PAM水凝胶的拉伸强度、拉伸破坏应变、抗压强度(80%应变下)和黏附性能(在猪皮上)分别提高了133.1%、120.9%、610.8%和104.8%.此外,SF的双亲性可以使碳纳米管(CNTs)在水凝胶中分散良好.制备的CNT0.3/SF8/PAM水凝胶继承并进一步改善了上述性能.除此之外,它还表现出优异的自黏附传感性能,最大灵敏度因子高达10.13,工作应变范围超过1000%,大应变下稳定循环拉伸达500次以上.同时,六种人类活动的精确检测也得到了验证.本工作为实现高性能SF基水凝胶提供了新策略,并证实SF/PAM水凝胶在柔性可穿戴应变传感器中具有广阔的应用前景.

关键词： silk fibroin intermolecular interaction network morphology β-crystallization adhesion hydrogel strain sensor

Tuning the intermolecular interaction of A_(2)-A_(1)-D-A_(1)-A_(2) type non-fullerene acceptors by substituent engineering for organic solar cells with ultrahigh V_(OC) of ~1.2 V

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Science China Chemistry 2020年第11期63卷 1666-1674页

作者： Xiaochen Wang Ailing Tang Jing Yang Mengzhen Du Jianfeng Li Gongqiang Li Qiang Guo Erjun Zhou CAS Key Laboratory of Nanosystem and Hierarchical Fabrication CAS Center for Excellence in NanoscienceNational Center for Nanoscience and TechnologyBeijing 100190China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Key Laboratory of Flexible Electronic&Institute of Advanced Materials Jiangsu National Synergistic Innovation Center for Advanced MaterialsNanjing Tech UniversityNanjing 211816China Henan Institute of Advanced Technology Zhengzhou UniversityZhengzhou 450003China

For non-fullerene acceptors(NFAs)with linear A_(2)-A_(1)-D-A_(1)-A_(2) backbone,there are three kinds of possible intermolecular interaction,A_(1)-A_(1),A_(1)-A_(2) and A_(2)-A_(2) stacking.Hence,it is a huge challenge to control this interaction and investigate the effect of intermolecular stacking model on the photovoltaic performance.Here,we adopt a feasible strategy,by utilizing different substituent groups on terminal A2 unit of dicyanomethylene rhodanine(RCN),to modulate this stacking model.According to theoretical calculation results,the molecule BTA3 with ethyl substituent packs via heterogeneous interaction between A_(2) and A_(1) unit in neighboring molecules.Surprisingly,the benzyl group can effectively transform the aggregation of BTA5 into homogeneous packing of A_(2)-A_(2) model,which might be driven by the strong interaction between benzyl and A1(benzotriazole)unit.However,different with benzyl,phenyl end group impedes the intermolecular interaction of BTA4 due to the large steric hindrance.When using a BTA-based D-π-A polymer J52-F as donor according to“Same-A-Strategy”,BTA3-5 could achieve ultrahigh open-circuit voltage(VOC)of 1.17–1.21 V.Finally,BTA5 with benzyl groups realized an improved power conversion efficiency(PCE)of 11.27%,obviously higher than that of BTA3(PCE=9.04%)and BTA4(PCE=5.61%).It is also worth noting that the same trend can be found when using other four classic p-type polymers of P3HT,PTB7,PTB7-Th and PBDB-T.This work not only investigates the intermolecular interaction of A_(2)-A_(1)-D-A_(1)-A_(2) type NFAs for the first time,but also provides a straightforward and universal method to change the interaction model and improve the photovoltaic performance.

关键词： benzotriazole dicyanomethylene rhodanine end group engineering intermolecular interaction non-fullerene acceptor

MECHANICAL RELAXATION AND intermolecular interaction IN EPOXY RESINS/POLY (ETHYLENE OXIDE) BLENDS CURED WITH PHTHALIC ANHYDRIDE

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Chinese Journal of Polymer Science 1995年第2期13卷 144-153页

作者：罗筱烈郑思珣马德柱胡克良 Department of Materials Science and Engineering University of Science and Technology of China Hefei 230026 Academia Sinica Structure Research Laboratory USTC Hefei 230026

The miscibility of the blend,composed of a bisphenol A epoxy resins (Diglycidyl ether of bisphenol A) (DGEBA) and poly(ethylene oxide) (PEG) and crosslinked by phthalic anhydride (PA) was studied using dynamic mechanical method. Single glass transition temperatures intermediate between the two pure components were observed for all blend levels. The secondary relaxation mechanism should relate to not only diester linkage, but also hydroxyether structural unit in the system. Fourier transform infrared spectroscopy (FTIR) is applied to study the curing reaction and intermolecular specific interaction of the system. The results indicate the PEO participates the crosslinking reaction, accelerates the curing reaction and make the reaction more perfect. The shifts of the hydroxyl band and carbonyl band demonstrate the presence of the intermolecular interaction in the cured blend. Moreover, the molecular interaction between the side hydroxyl in the hydroxyether units and the ether bond in PEO macromolecules is stronger.

关键词： CROSS-LINKED BLEND OF EPOXY RESIN MISCIBILITY MECHANICAL RELAXATION CURING REACTION intermolecular interaction

A theoretical study on the intermolecular interaction of energetic system-Nitromethane dimer

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Chinese Journal of Chemistry 2000年第6期18卷 815-819页

作者：李金山肖鹤鸣董海山 Department of Chemistry Nanjing University of Science and TechnologyNanjingJiangsu 210094China Institute of Chemical Materials China Academy of Engineering Physics MianyangSichuan 621900China Department of Chemistry Nanjing University of Science and TechnologyNanjingJiangsu 210094China Institute of Chemical Materials China Academy of Engineering Physics MianyangSichuan 621900China

Three optimized geometries of nitromethane dimer have been obtained at the HF/6–31G* level. Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero point energy. Computed results indicate that the cyclic structure of (CH3NO2)2 is the most stable of three optimized geometries, whose corrected binding energy is 17.29 kJ·mol?1 at the MP4SDTQ/6–31G*/HF/6–31G* level. In the optimized structures of nitromethane dimer, the inter-molecular hydrogen bond has not been found; and the charge-transfer interaction between CH3NO2 subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer.

关键词： Nitromethane dimmer intermolecular interaction ab initio

The intermolecular interaction in Self-Assembled Monolayers on Gold Electrode

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Chinese Chemical Letters 1999年第2期10卷 145-146页

作者： Hui Bao SHAO Da Yin LI Jie Shu TU(Department of Chemistry, Capital Normal University, Beijing, 100037) Department of Chemistry Capital Normal University Beijing 100037 China

The intermolecular interaction in an azobenzene self-assembled monolayers (SAMs) on gold electrode was investigated by controlling the assembling time and using mixed self-assembled techniques, and the variation of apparent electron transfer rate constant (k(s)) of azobenzene SAMs with different molecular packing density is reported.

关键词： self-assembled monolayers intermolecular interaction electron transfer rate constant

Role of the Metabolic Minor Components in the Regulation of intermolecular interaction

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Journal of Biosciences and Medicines 2016年第7期4卷 28-35页

作者： Frida Gilmiyarova Nataliya Kolotyeva Viktoriya Radomskaya Oksana Gusyakova Irina Gorbacheva Valeriya Potekhina Samara State Medical University Samara Russia

This work presents a study of intermolecular interactions using the model of the antigen antibody interactions of the ABO system. Absence of knowledge in the field of the ABO antigen’s behavior as a biomolecule and the integration of these structures into cascade of metabolic and physiological processes create the conditions, which promote a successful using this new model in the future. Molecular recognition and designing are included into the main catalog of computer methods of research, which is called “in silico”. Using PASS system, we describe the possible biological effects of pyruvate, lactate, antigen determinants A and B. Pharmacological effects and molecular mechanisms of influence on activity of the factors regulating inside and intercellular interactions are predicted for such minor components as pyruvate and lactate. Due to variety of the biological effects, glycoproteins A and B are very perspective to study as biological active connections. The obtained knowledge proves that AB0 antigens, as well as other glycoprotein conjugates are important mediators of intercellular adhesion and participants of signal transmission. Using ABO blood group system as a model helped to describe individual differences of parameters—degree and time of the agglutination beginning of antigen/antibody blood types of the AB0—are revealed.

关键词： Molecular Modeling ABO Blood Group System Lactate Pyruvate intermolecular interaction

Tailoring polymer acceptors by electron linkers for achieving efficient and stable all-polymer solar cells

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National Science Review 2022年第2期9卷 88-98页

作者： Qiang Wu Wei Wang Yao Wu Rui Sun Jing Guo Mumin Shi Jie Min The Institute for Advanced Studies Wuhan University Key Laboratory of Materials Processing and Mold (Zhengzhou University) Ministry of Education Institute of Polymer Optoelectronic Materials and Devices State Key Laboratory of Luminescent Materials and Devices South China University of Technology

The trade-off between efficiency and stability is a bit vague,and it can be tricky to precisely control the bulk morphology to simultaneously improve device efficiency and stability.Herein,three fused-ring conducted polymer acceptors containing fur an,thiophene and selenophene as the electron linkers in their conjugated backbones,namely PY-O,PY-S and PY-S e,were designed and synthesized.The electron linker engineering affects the intermolecular interactions of relative polymer acceptors and their charge transport properties.Furthermore,excellent material compatibility was achieved when PY-Se was blended with polymer donor PBDB-T,resulting in nanoscale domains with favorable phase separation.The optimized PBDB-T:PY-Se blend not only exhibits maximum performance with a power conversion efficiency of 15.48%,which is much higher than those of PBDB-T:PY-O(9.80%) and PBDB-T:PY-S(14.16%) devices,but also shows better storage and operational stabilities,and mechanical robustness.This work demonstrates that precise modification of electron linkers can be a practical way to simultaneously actualize molecular crystallinity and phase mis cibility for improving the performance of all-polymer solar cells,showing practical significance.

关键词： all-polymer solar cells polymer acceptors electron linker intermolecular interaction molecular compatibility stability