Review
Chemistry, Multidisciplinary
Yuan Cheng, Xing Wu, Zijian Zhang, Yao Sun, Yunshan Zhao, Yingyan Zhang, Gang Zhang
Summary: This article reviews the research on the thermal and mechanical properties of 2D materials, providing insights from both theoretical and experimental perspectives. It discusses the mechanical properties of 2D nanomaterials, the effects of thermal fluctuation on these properties, experimental methods to introduce strain, and fundamental phonon and thermal properties of 2D materials. The review gives an advanced understanding of these properties and their potential applications in nanoscale electronic, optoelectronic, and thermal functional devices.
Article
Multidisciplinary Sciences
Tomislav Begusic, Geoffrey A. Blake
Summary: Molecular dynamics simulations are used to study the correlation between vibrational coupling and local tetrahedral structure of liquid water. It is proposed that hybrid terahertz- and infrared-Raman spectroscopy can be used to probe this correlation. Two-dimensional spectroscopic techniques combining terahertz, infrared, and visible pulses offer a promising approach to study the coupling among vibrational modes in molecular liquids.
NATURE COMMUNICATIONS
(2023)
Article
Spectroscopy
Isao Noda
Summary: A procedure is proposed to estimate pure component spectra from a limited number of available spectra, and it can handle systems with more than two component species.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Spectroscopy
Isao Noda
Summary: This paper explores the application of two-trace two-dimensional (2T2D) correlation analysis to multiple spectra, especially when the spectra are randomly collected without knowledge of the sampling order. The paper briefly reviews the calculation and interpretation of 2T2D correlation spectra, and describes a systematic procedure to identify characteristic bands that are mutually asynchronous and least overlapped. By applying 2T2D correlation to individual spectra using a representative reference spectrum, it is possible to obtain excellent estimates of the pure component spectra of the mixture.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Environmental Sciences
Liu Dongping, Yan Hao, Hongjie Gao, Huibin Yua, Qingqian Li
Summary: Dissolved organic matter (DOM) plays a crucial role in the carbon and nitrogen cycle and significantly influences the behavior of organic pollutants and heavy metals in eutrophic lakes. This study investigated the dynamic spectral properties of DOM fractions in an aquatic-terrestrial ecotone under different land use types. The results provide important insights into alleviating lake water eutrophication or pollution.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Spectroscopy
Jin Qiu, Thi Huyen Nguyen, Seung Kim, Young Jin Lee, Meng-Ting Song, Wen-Juan Huang, Xiang-Bai Chen, Thi Minh Hien Nguyen, In-Sang Yang
Summary: In this study, we used two-dimensional correlation spectroscopy (2D-COS) to analyze the Raman spectra of NiO nanoparticles in the temperature range of 100 to 300 K. The 2D-Raman correlation spectra showed a strong correlation between the phonon spectral intensity variation and magnetic ordering in the NiO nanoparticles. It was found that the antiferromagnetic ordering affected the TO phonon anisotropy in the NiO nanoparticles. Complex spectral features of two-magnon (2 M) bands were elucidated through appropriate 2D-COS model simulations. The results supported the presence of significant spin-phonon coupling in the NiO nanoparticles, with high-energy magnon-magnon interaction tails also being involved in the spin-phonon coupling. 2D-COS analyses provided rich information about the phonon and magnon excitations in NiO nanoparticles.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Kieran M. M. Farrell, Martin T. T. Zanni
Summary: We demonstrate the first phase stable measurement of a third-order 2Q spectrum using a pulse shaper in the pump-probe geometry. By permuting the time-ordering of the pump pulses, the signal pathways emitted in the probe direction are rearranged, achieving this measurement. We also measure a fifth-order absorptive 2Q spectrum in the pump-probe geometry, improving signal quality by minimizing saturation-induced artifacts of the pulse shaper.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Microbiology
Jian-E Dong, Ji Zhang, Tao Li, Yuan-Zhong Wang
Summary: In this study, deep learning models were successfully established using 2DCOS images to identify the storage period of boletes, with the synchronous 2DCOS model showing the best performance. These models demonstrated high accuracy and generalization ability, playing a significant role in quality control and market management of boletes.
FRONTIERS IN MICROBIOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Chulin Wang, Lintao Peng, Spencer A. Wells, Jeffrey D. Cain, Yi-Kai Huang, Lawrence A. Rhoads, Vinayak P. Dravid, Mark C. Hersam, Matthew A. Grayson
Summary: A scaling law in the conductivity of 2D materials with tunable concentrations of ionized impurity scatterers is demonstrated. Experimental data collapses onto a single 2DCS curve when mobility is scaled by r and gate voltage is shifted by V-s. The analysis can be applied to various 2D materials systems with tunable impurity density, advancing materials characterization and improving sensor and transistor performance.
Article
Physics, Multidisciplinary
Xiao Zhang, Boxue Zhang, Haydar Sahin, Zhuo Bin Siu, S. M. Rafi-Ul-Islam, Jian Feng Kong, Bing Shen, Mansoor B. A. Jalil, Ronny Thomale, Ching Hua Lee
Summary: The qualitative nature of physical systems can be predicted from their scaling relationship with system size. In a two-dimensional LC circuit network, there is a profound deviation from logarithmic scaling in impedance, which depends sensitively on the number of nodes N and is robust against perturbations. This anomalous impedance behavior is due to a generalized resonance condition and exhibits a fractal-like structure of impedance peaks for different N. It is not explained by continuum theory or regular waveguide resonant behavior.
COMMUNICATIONS PHYSICS
(2023)
Article
Chemistry, Analytical
Eunjin Jang, Woosuk Sohng, Dongho Choi, Hoeil Chung
Summary: We demonstrate the usefulness of direct near-infrared (NIR) bile analysis for identifying gallbladder (GB) cancer. By employing two-trace two-dimensional (2T2D) correlation analysis, dissimilar spectral features among diverse bile samples were recognized, leading to potential improvement of discrimination accuracy. The altered metabolic pathways in GB cancer samples result in different NIR spectral features compared to other sample groups. The discrimination accuracy is enhanced to 95.6% when employing 2T2D correlation analysis and a reference spectrum constructed from five pure representative bile metabolites.
Article
Chemistry, Applied
Huanjiong An, Qianyun Ma, Fan Zhang, Chen Zhai, Jianfeng Sun, Yiwei Tang, Wenxiu Wang
Summary: This study analyzed the starch retrogradation process by using 2D-COS analysis on FTIR and Raman spectroscopy data. It identified quantitative peaks related to starch retrogradation and established a quantitative partial least squares model to determine the degree of starch retrogradation. The findings have implications for improving the quality of starch-based food products.
FOOD HYDROCOLLOIDS
(2024)
Review
Physics, Multidisciplinary
Zihan Wang, Yan Yang, Bin Hua, Qingqing Ji
Summary: Two-dimensional materials are promising for ultrascaling transistors due to their immune short-channel effects. Chemical approaches like chemical vapor deposition and metalorganic CVD have been established to synthesize nanostructures and heterostructures for ultrascaled transistors. This review summarizes recent developments on the precise synthesis and defect engineering of electronic nanostructures/heterostructures for transistor applications. It is demonstrated that ultrascaled 2D transistors can be achieved by finely tuning the growth-as-fabrication process, which could lead to new device physics. Additionally, synthetic electronics possess superior scaling capability and could facilitate the development of post-Moore nanoelectronics.
FRONTIERS OF PHYSICS
(2023)
Article
Mechanics
Jin-Han Xie, Shi-Di Huang
Summary: Through simulations of an idealized isotropic convection system, we provide evidence for the existence of Bolgiano-Obukhov (BO) scaling in Rayleigh-Benard convection (RBC) and establish its association with the inverse kinetic energy cascade. We also observe strong intermittent effects in the buoyancy field, but not in the velocity.
JOURNAL OF FLUID MECHANICS
(2022)
Article
Instruments & Instrumentation
Isao Noda
Summary: Utilizing two-trace two-dimensional correlation spectroscopy (2T2D-COS) analysis, unexpected details in spectral intensity changes during the crystallization process of bioplastic copolymer poly[(R)-3-hydroxybutyrate-co-(R)-3-hydroxyhexanoate] (PHBHx) were revealed. The existence of distinct populations of primary and secondary crystals, in addition to the amorphous component, was clearly distinguished in the 2T2D spectra. Hetero-mode asynchronous 2T2D correlation analysis provided further insights into the growth of well-ordered primary crystals during the crystallization process.
APPLIED SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)