Article
Chemistry, Physical
Dina F. Katowah, M. M. Alam, Mahmoud A. Hussein, Abdullah M. Asiri, Mohammed M. Rahman
Summary: In this research, a new structure consisting of a core-shell nanocomposite and a shell made of (Graphene oxide-Paraphenylenediamine)/Polypyrrole (Go-PPD)-PPy was synthesized successfully. The developed sensor showed high effectiveness and reliability in detecting Tl3+ ions within a phosphate buffer medium. The performance of the proposed sensor was validated by analyzing real environmental samples.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
S. Janani, Hemamalini Rajagopal, S. Muthu, S. Aayisha, M. Raja
Summary: In this study, spectroscopic investigations were used to characterize 1-Benzyl-4-(N-Boc-amino)piperidine, and its molecular structure, vibrational frequencies, conformational preferences were studied using Density Functional Theory. The compound's anticancer activity and performance on different protein targets were also investigated, along with other properties such as HOMO-LUMO bandgap energy and electron excitation analysis.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Segun D. Oladipo, Tunde L. Yusuf, Sizwe J. Zamisa, Micheal Shapi, Tomilola J. Ajayi
Summary: The synthesis, characterization, and theoretical analysis of a new Schiff base compound were reported in this study. Experimental and theoretical results showed good agreement in terms of geometric and spectroscopic parameters.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
S. K. Alghamdi, F. Abbas, R. K. Hussein, A. G. Alhamzani, N. T. El-Shamy
Summary: In this study, the spectral and electronic properties of a molecule were explored using density functional theory, and its antifungal activity was evaluated using molecular docking. The results showed that the molecule had considerable chemical activity and favorable drug-like properties. The molecular docking study confirmed its strong inhibitory potential against the target enzyme for antifungal medications. These findings are important for the development of new antifungal drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Shashi Janeoo, Reenu, Amandeep Saroa, Rakesh Kumar, Harminder Kaur
Summary: This study theoretically investigated bioactive fluorine-containing quinoline derivatives and compared them with experimental data. The results showed a high degree of concordance between theoretical calculations and experimental results, and the compounds exhibited comparable nonlinear optical properties and polarizability.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Merangmenla Aier, Shyamal Baruah, Amrit Puzari
Summary: This work presents theoretical studies on the structure, FT-IR, NMR, and UV-Vis spectroscopy of (E)-N-benzyli-denebenzenamine (A1) and (E)-N-(2, 4'-dichlorobenzylidene) propan-1-amine (A2). The results show that the Density Functional Theory (DFT) method with B3LYP/6-311G (d, p) basis set provides accurate predictions for the optimized structure, NMR and UV-Vis spectra analysis. The study also demonstrates the reliability of the DFT method in theoretical calculations.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2022)
Article
Biochemical Research Methods
Sana Fatima, Asim Mansha, Sadia Asim
Summary: In this study, the spectral behavior and molecular structure of 7-Hydroxycoumarin were investigated using various analytical methods. Excellent agreement was found between measured and estimated frequency ranges, and the solvatochromic effect on the spectral behavior was observed.
JOURNAL OF FLUORESCENCE
(2022)
Article
Biochemistry & Molecular Biology
Rohit Kumar Yadav, Bhoopendra Yadav, R. A. Yadav, Irena Kostova
Summary: Structural, conformational, and spectroscopic investigations of methyl-eugenol were conducted theoretically at the B3LYP-6-311++G** level. The experimental IR, Raman, and UV-vis spectra were analyzed using computed quantities. Conformational analysis revealed 21 stable conformers, with only two having energies below room temperature relative to the lowest energy conformer. The effects of solvent on molecular characteristics were investigated theoretically. MEP and HOMO-LUMO analysis were performed, and barrier heights and bioactivity scores were determined. The study suggests that the molecule has three active sites with moderate bioactivity, with solvent-solute interaction dominating near the methoxy moieties.
Article
Chemistry, Physical
Bhoopendra Yadav, Gaurav Srivastav, R. A. Yadav, Rohit Kumar Yadav
Summary: This study investigated the molecular structures and vibrational parameters of kaempferol using computational software, and interpreted the experimental Raman and FTIR spectra. The results revealed the conformation-dependence of certain modes and provided explanations for the observed properties.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Rohit Kumar Yadav, Bhoopendra Yadav, R. A. Yadav
Summary: This study optimized the molecular structures of the 12 possible conformers of eugenol and analyzed its IR and Raman spectra. The IR spectrum suggested the existence of eugenol in the dimeric form. The complete observed IR and Raman spectra could be explained in terms of the computed spectra of the lowest energy dimers of the monomeric conformer C-I. UV-vis absorption spectrum was measured and analyzed, and MEP plots and HOMO-LUMO analysis were carried out.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
S. L. Dhonnar, V. A. Adole, N. Sadgir, B. S. Jagdale
Summary: A molecule of (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone was synthesized using PEG-400 and a catalytic amount of acetic acid, showing non-planar structure and C1 point group symmetry. The computational calculations using DFT method with B3LYP functional and 6-311++G(d,p) basis set demonstrated good agreement between theoretical and experimental results. The molecule exhibited good strength and kinetic stability based on frontier molecular orbital analysis and global chemical reactivity parameters.
PHYSICAL CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Vineet Kumar Choudhary, Kanika Mandhan, Dibyajit Dash, Sachin Bhardwaj, Meena Kumari, Neeraj Sharma
Summary: The molecular geometry of new titanium(IV) and oxidozirconium(IV) phenylacetohydroxamate complexes has been computed, showing distorted octahedral and square pyramidal shapes. The study revealed chelation through carbonyl and hydroxamic oxygen atoms, as well as weak coordination through carbonyl C(sic)O and strong covalent bonding through hydroxamic N-O. The complexes displayed thermal stability in N-2 atmosphere.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Gaurav Srivastav, Rohit Kumar Yadav, Bhoopendra Yadav, R. A. Yadav
Summary: This study investigates the spectral properties and molecular structures of sulfanilic acid (SA) through experimental measurements and computational analysis. It reveals that SA exists in the monomeric form as a zwitter-ion and in the dimeric form as an OH compound. The computational results provide explanations for the experimental observations and also include the calculation of thermodynamic functions and bioactivity scores.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Proceedings Paper
Materials Science, Multidisciplinary
S. Muthu, S. Aayisha, M. Suresh, A. Thamarai, R. Raj Muhamed, M. Raja
Summary: Vibrational spectroscopy of a synthesized molecule was investigated using DFT, providing insight into its structural elucidation. The molecule's antibacterial and drug activities were evaluated through screening and docking analysis.
MATERIALS TODAY-PROCEEDINGS
(2022)
Article
Chemistry, Multidisciplinary
Vishnu A. Adole
Summary: In this study, three chalcones with a 2,3-dihydrobenzofuran linkage were analyzed using density functional theory (DFT) and the B3LYP approach. Spectroscopic and theoretical analyses were used to examine the structures of these chalcones and determine their HOMO-LUMO energy. Chemical reactivity parameters and molecular electrostatic surface potential (MESP) plots were obtained to gain insight into the charge density distribution. The study also investigated the electronic absorption in different solvents using time-dependent density functional theory (TD-DFT).
VIETNAM JOURNAL OF CHEMISTRY
(2023)
Article
Polymer Science
Naveen Kosar, Maryium Bibi, Faizan Ullah, Mazhar Amjad Gilani, Mohammed Salim Akhter, Khurshid Ayub, Tariq Mahmood
Summary: In this study, the reversible hydrogen storage capacity of Ni functionalized C-10 carbyne complex was explored using density functional theory (DFT) and molecular dynamic (MD) calculations. The NiC10 complex showed higher sensitivity towards hydrogen adsorption compared to isolated C-10 carbyne. Stable nH(2)-NiC10 complexes were observed for n & LE; 5, with adsorption energies ranging from -0.89 to -0.22 eV/H-2 molecule and hydrogen storage capacity of about 1.11 to 5.33 wt%. Molecular dynamic calculations revealed the stability of the complexes for hydrogen desorption up to 2000 steps. This study highlights the potential of nickel-doped carbyne C-10 complex for hydrogen storage and fuel cell applications.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
(2023)
Article
Chemistry, Physical
Muhammad Aetizaz, Sehrish Sarfaraz, Khurshid Ayub
Summary: Ionic liquids (ILs) are a promising class of electrolytes for energy storage devices due to their favorable properties. This study investigates the interaction of three ILs with a C2N surface to gain insight into the electrode-electrolyte interaction in supercapacitors. Through various analyses, the researchers examine the energy and electronic properties of the ILs on the C2N electrode. The results provide valuable information for understanding and optimizing the electrode-electrolyte interactions in applications such as supercapacitors, batteries, and fuel cells.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Yasair S. S. Al-Faiyz, Sehrish Sarfaraz, Muhammad Yar, Sajida Munsif, Adnan Ali Khan, Bin Amin, Nadeem S. Sheikh, Khurshid Ayub
Summary: In this study, carbon nitride quantum dots (C2N) were investigated as an electrochemical sensor for the detection of V-series nerve agents. The adsorption behavior and interactions between V-series and C2N were analyzed at a theoretical level. The results suggest that C2N surface is highly selective toward VX and shows potential for the detection of V-series nerve agents.
Article
Chemistry, Physical
Naveen Kosar, Sunaina Wajid, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood
Summary: The geometric, electronic, linear and nonlinear (NLO) properties of pure C6O6Li6 and alkaline earth metals (AEM) doped C6O6Li6 organometallics were investigated through quantum chemical methods. The thermodynamic and electronic stabilities of the AEM@C6O6Li6 organometallic complexes were analyzed using interaction (Eint) and vertical ionization energies, respectively. The doping of alkaline earth metals led to a significant reduction in HOMO-LUMO energy gap and enhanced conductivity due to the transfer of electrons between the alkaline earth metals and the C6O6Li6 surface. These organometallics demonstrated deep ultra-violet transparency below 200 nm and exhibited notable NLO responses, which suggest their potential application in future laser devices and optical technologies for achieving better dc-Kerr effect and second harmonic generation effects.
Article
Materials Science, Multidisciplinary
Rehana Bano, Khurshid Ayub, Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani
Summary: The geometric, electronic, and nonlinear optical properties of Li3O, Na3O and K3O clusters doped with adamantanes were investigated using density functional theory simulations. The calculated results showed that the designed M3O-Ada complexes are thermodynamically and chemically stable. K3O-Ada complex exhibited the highest charge transfer and nonlinear optical properties. This study provides insights for designing stable superalkali doped diamondoids with enhanced nonlinear optical response.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Misbah Asif, Hasnain Sajid, Sana Qureshi, Mazhar Amjad Gilani, Tariq Mahmood, Khurshid Ayub
Summary: The nonlinear optical (NLO) behavior of alkali metal atom (AA) doped lithiated boron-containing hexahydroxy-triphenylene (LiBHHTP) 2D materials was investigated. The doped AA atoms, Li, Na, and K, preferentially interact with the oxygen atoms on the LiBHHTP surface. The electronic behavior of LiBHHTP changes after doping with alkali atoms, as shown by Frontier Molecular Orbital (FMO), Natural Bond Orbital (NBO), and Density of State (DOS) analyses. Among the doped complexes, K@LiBHHTP exhibits a significantly large static hyperpolarizability (beta o) of 2.24 x 105 au. The article highlights the effects of alkali atom doping on the NLO behavior of materials and introduces lithiated boron-containing triphenylene as a next-generation optoelectronic material.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Engineering, Electrical & Electronic
Iqra Ejaz, Sehrish Sarfaraz, Khurshid Ayub
Summary: This study investigates the electronic and nonlinear optical properties of neutral and polaronic states of oligothiophenes. The stability of the polaronic states is indicated by the results of global reactivity descriptors. The polaronic states exhibit much higher hyperpolarizability and better nonlinear optical response compared to the neutral states.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Ali Raza Ayub, Muhammad Zeshan, Salba Arshad, Saqib Shafiq, Muhammad Umair Kamal, Naila Ghani, Khurshid Ayub, Shaimaa A. M. Abdelmohsen, Meznah M. Alanazi, Javed Iqbal
Summary: To investigate the characteristics of certain materials, we employed density functional theory (DFT) with specific parameters. We focused on studying Boron Nitride (BN) cage and BN complexes with super salt (OLi3NO3) and analyzed their response mechanisms using various techniques. The doped complexes showed improved electron transport properties compared to pure BN surface, and the designed complex BN@H2 demonstrated outstanding nonlinear optical (NLO) properties.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Thermodynamics
Muteeb ul Haq, Ali Turab Jafry, Saad Ahmad, Taqi Ahmad Cheema, Muhammad Kamran, Huma Ajab, Haji Hassan Masjuki
Summary: This study investigates the effect of butanol and 1-butoxybutane on castor biodiesel and analyzes the spray performance. The results show that the quaternary blend with 10% butanol and 1-butoxybutane has the closest spray performance to diesel, and it also exhibits better fuel consumption and thermal efficiency.
Article
Chemistry, Inorganic & Nuclear
Naveen Kosar, Sana Noreen, Khurshid Ayub, Muhammad Imran, Tariq Mahmood
Summary: The effect of superalkalis doping on bowl shaped silicon carbide was investigated using DFT theory. The results showed that doped b-SiC nanoclusters have high thermodynamic stability and can be used to synthesize nonlinear optical materials with greater efficiencies.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Engineering, Electrical & Electronic
Rao Aqil Shehzad, Riaz Hussain, Javed Iqbal, Khurshid Ayub
Summary: In this study, the structure-property relationship of silver clusters Agn (n = 2-10) is explored using a density functional method. The results show that higher clusters exhibit new energy levels and unusual behavior, with Ag5 and Ag9 showing high first hyperpolarizability values. A two-level model is applied to explain the first hyperpolarizability. This research allows for the potential use of silver clusters in photovoltaic applications and enhancing nonlinear optical response.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Engineering, Electrical & Electronic
Abdulrahman Allangawi, Haneen H. Shanaah, Tariq Mahmood, Khurshid Ayub
Summary: Nowadays, the search for suitable supports for single atom catalysts (SACs) is growing. This study investigates the potential application of carbon-based nanostructures as SACs for the hydrogen evolution reaction. The results show that Co@C12, Ni@C12, Cu@C12, and Ni@Al6N6 have the highest electrocatalytic potential, excellent stability, and small band gaps, making them promising candidates for highly efficient catalysts. The study provides insights for the development of novel, noble metal-free catalysts for hydrogen production.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Engineering, Electrical & Electronic
Atazaz Ahsin, Akhtar Ali, Khurshid Ayub
Summary: New strategies for designing stable materials with exceptional nonlinear optical response using transition metals as source excess electrons have been made. A novel class of TM-JN-TM (TM = Sc-Zn) metalides based on Janus-type all-cis1,2,3,4,5,6-hexafluorocyclohexane (JN) molecule has been designed and their electronic and NLO properties have been explored. The Fe-JN-Fe complex shows significant first and second hyperpolarizability values.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Physical
Naveen Kosar, Hasnain Sajid, Mohammad Z. Ahmed, Khurshid Ayub, Tariq Mahmood
Summary: In this study, a new class of theoretically designed materials (AxY@C16Te8 (A = K, Na, Li, and x = 2, 3 4)) was explored for optoelectronic and nonlinear (NLO) applications via DFT calculations. The results showed that these complexes exhibit high thermodynamic stability and remarkable nonlinear optical (NLO) response.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Abdulrahman Allangawi, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid, Muhammad Imran, Nadeem S. Sheikh, Tariq Mahmood
Summary: This study explores the applicability of late first-row transition metals decorated on the magnesium oxide nanocage as single-atom catalysts for the hydrogen evolution reaction. Results indicate that Fe@Mg12O12 SAC is the optimal candidate with the lowest activation barrier and high stability, along with improved conductivity of the system.
Article
Polymer Science
Yuanzhang Jiang, Xuyi Wang, Yanting Han, Dakai Gong, Yingchun Gu, Lin Tan
Summary: In this study, FeCl3 and poly(acrylic acid) (PAA) were doped into waterborne polyurethanes (WPUs) to create multifunctional materials with self-healing and antimicrobial properties. WPU/Fe/PAA-5.5, containing 5.5 wt % PAA, exhibited excellent mechanical properties, strong self-healing capabilities, and an impressive antimicrobial rate of over 90%. These supramolecular films were also highly recyclable through hot-pressing.
Article
Polymer Science
Longyu Tian, Min Wang, Guangming Liao, Baoliang Liu, Sujuan Zhang, Yucheng Sun, Zhen Meng, Jintao Zhang, Zaijun Lu
Summary: Two kinds of benzoxazine monomers were synthesized and used to prepare polybenzoxazine anion exchange membranes (AEMs) with quaternary ammonium functionalization. The LQPBZ AEM exhibited better ion conductivity and alkaline stability.
Article
Polymer Science
Claire A. Lemarchand
Summary: This study investigates the shock behavior of three different polymers through molecular dynamics simulations. The results reveal specificities in the shock behavior of polymers, including deviations from the linear relation between shock velocity and particle velocity, as well as differences in shear stress relaxation behind the shock front. It is found that the deviation of the Hugoniot locus is related to the change in the relative contribution of bonding and non-bonding potential energies, while polymers with higher glass transition temperatures exhibit slower shear stress relaxation.
Article
Polymer Science
Zengquan Liu, Xiaochun Yin, He Zhang, Shuo Gao, Qinglin Kuang, Yanhong Feng
Summary: A powder solid-state extension (PSSE) technology was proposed to address the high melt viscosity issue of UHMWPE. By uniaxial extension and sintering in the solid state, a highly self-reinforced material was prepared. X-ray diffraction and scattering techniques were used to study the structural evolution during the PSSE process, and a solid-phase induced transformation model was established.
Article
Polymer Science
Zhike Li, Anyu Luo, Rui Zhou, Xin Li, Haiyan Li
Summary: A novel high temperature resistance IL@SiO2 nanocapsules were successfully prepared and their friction and wear properties in PA6 composites were studied. The addition of IL@SiO2 nanocapsules reduced the friction coefficient and wear rate without affecting the mechanical properties of PA6. The synergy between the IL core and SiO2 wall in the nanocapsules improved the self-lubricating performance of the PA6 composites.
Article
Polymer Science
Xin Liu, Xuhong Guo, Qi Liao
Summary: In this study, an algorithm for accurately estimating viscosity is developed using molecular dynamics simulations and the Green-Kubo formula. This algorithm can be applied to complex systems with long correlations, such as macromolecular and biological simulation systems.
Article
Polymer Science
Hao Pu, Yun-Lei Hou, Jing -Zhou Chen, Dong -Lin Zhao
Summary: The use of modified graphene improves the interfacial adherence of carbon fibers to epoxy resin, resulting in enhanced interfacial and bending properties of CF and matrix in CF/EP composites, as well as increased interlaminar shear strength and flexural strength.
Article
Polymer Science
Wei-Chung Ke, Jin-Wei Lin, Manohar Reddy Busireddy, Yueh-Hsing Lee, Jiun-Tai Chen, Chain-Shu Hsu
Summary: This study introduces a crosslinkable monomer, TAIC, to synthesize three crosslinked polyimide films, which exhibit improved thermal, mechanical, and dielectric properties. The introduction of TAIC enhances the tensile strength, reduces the dielectric constant and dielectric loss, and decreases the coefficient of thermal expansion of the polyimide films.
Article
Polymer Science
Alex Kwasi Kumi, Ruiling Fan, Ye Chen, Yumei Zhang
Summary: The difference in leaching of amylopectin from cellulose/amylopectin/1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) blends during regeneration in water and aqueous ethanol has been studied. Molecular dynamics simulations showed that the dissolution and regeneration mechanisms of amylopectin in [Bmim][Cl] are similar to cellulose in ionic liquids. Water regeneration leads to weak electrostatic interactions, resulting in high leaching of amylopectin. In contrast, ethanol-water interactions enhance electrostatic interactions among amylopectin chains, limiting amylopectin leaching in aqueous ethanol.
Article
Polymer Science
Xi Zeng, Junwei Zhou, Junbiao Peng, Chunsheng Zhang, Danling Wang, Yihu Song, Qiang Zheng
Summary: This study utilizes an oligomer deep eutectic solvent (DES) based on polyethylene glycol to regulate the vulcanization kinetics of rubber. The results show that the DES can accelerate vulcanization at low temperatures without affecting the crosslinking density and Mullins effect.
Article
Polymer Science
Qianqian Yue, Yongfei Peng, Xingjian Liu, Aihua He, Huarong Nie
Summary: The addition of metal deactivators can effectively suppress the aging of TBIR, prolong its lifespan, and have no negative effects on its physical and processing properties. These research findings are of great importance for improving the stability and aging resistance of polymers.
Article
Polymer Science
J. Gomez-Caturla, J. Ivorra-Martinez, R. Tejada-Oliveros, V Moreno, D. Garcia-Garcia, R. Balart
Summary: This work focuses on the development of environmentally friendly PLA formulations by using different esters derived from geraniol as plasticizers. The results show that these esters have good compatibility with PLA, and they can effectively enhance the elongation and plasticity of PLA, reduce its glass transition temperature, and slightly improve its water absorption capabilities.
Article
Polymer Science
Dandan Li, Zhaohui Lu, Zhao Ke, Ke Xu, Fengna Dai, Youhai Yu, Guangtao Qian, Chunhai Chen
Summary: In this study, cross-linked PI aerogel membranes with low dielectric constant and high moisture resistance were prepared by co-polymerization and scraping coating technology. The incorporation of fluorinated blocks and benzimidazole ring structures resulted in novel PI aerogel membranes with fascinating dielectric properties and outstanding moisture resistance.
Article
Polymer Science
Zhaoyang Chu, Qing Zhang, Haihua Luo, Han Zhou, Fapei Zhang, Wei Chen, Wenhua Zhang
Summary: Multi-physical fields solution processing strategy is a universal and facile method for preparing various conjugated polymer films and high-performance devices. In this study, we employed a combined microfluidic flow and ultrasonication strategy (FU) for processing CP solutions, and found a pronounced synergetic effect in promoting the pre-ordering of chains in solution. The conformation order and anisotropy of the solution were revealed through various characterizations. A non-classical nucleation model for polymer crystallization in non-equilibrium solution processing was confirmed. The roles of microfluidic flow and ultrasonication in chain aggregation and crystallization were addressed through multi-physical simulations. Compared to pristine solutions, the FU strategy showed improved solution anisotropy and crystallization kinetics, resulting in higher crystallinity in films and increased mobilities in OFET devices. The FU processing strategy provides a universal approach for regulating chain conformation and aggregation in conjugated polymer solutions.
