Article
Chemistry, Physical
Hanbo Zheng, Weijie Lv, Yang Wang, Yongji Feng, Hang Yang
Summary: In this paper, kinematic viscosity prediction models of triglyceride molecules based on sparse machine learning methods are proposed. Molecular dynamics simulations are used to obtain extensive characterization data for main 20 triglyceride molecules in natural ester insulating oil. Sparse feature selection methods are employed to identify the most relevant molecular descriptors, and quantitative structure-property relationship models are constructed for efficient and accurate kinematic viscosity prediction.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Thermodynamics
Wanwei Xiong, Xiuying Zhao, Yajie Luan, Runguo Wang, Sizhu Wu
Summary: This study investigated the antioxidant properties of isooctyl ferulate, ethyl ferulate, and ferulic acid through molecular simulations, and the results revealed that the antioxidation sequence was isooctyl ferulate > ethyl ferulate > ferulic acid. Experimental tests confirmed the antioxidant activities of these three substances, with isooctyl ferulate significantly increasing the oxidation induction time of PETO by 300%.
THERMOCHIMICA ACTA
(2023)
Article
Engineering, Electrical & Electronic
Hanbo Zheng, Yongji Feng, Xufan Li, Hang Yang, Weijie Lv, Songjiang Li
Summary: Natural ester insulating oil, with a biodegradation rate of almost 100% and meeting carbon emission requirements, is considered a good substitute for mineral insulating oil. However, its higher kinematic viscosity in low-temperature environments limits its application in cold regions. This study establishes a model to predict the kinematic viscosity of natural ester insulating oil through experiments and molecular dynamics simulation. It provides a convenient tool for predicting and improving the low-temperature kinematic viscosity of the oil.
IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION
(2022)
Article
Energy & Fuels
Zhengcai Zhang, Peter G. Kusalik, Guang-Jun Guo, Fulong Ning, Nengyou Wu
Summary: Gas hydrates, both in natural and synthesized forms, exhibit complex grain boundary structures which play a significant role in the dissociation process. The thermal stability of polycrystalline hydrates at grain boundaries is influenced by the guest types and grain boundary structures, with CH4 hydrates dissociating only above bulk melting temperature and CO2 hydrates decomposing differently. Additionally, CO2 molecules can accelerate the dissociation process by inducing gas bubble formation and preferential localization within bubbles, with dissociation initiating from the decomposition of specific cage structures.
Article
Chemistry, Physical
Wenyu Ye, Jian Hao, Chenyu Gao, Qing Xu, Mengzhao Zhu, Ruijin Liao
Summary: This study investigates the molecular details about the dynamic behavior of hydrocarbons and ester insulating liquids on the surface of crystalline cellulose. The comparisons of microscopic differences between the two insulating liquids and cellulose interfaces provide insights into the development of environmentally friendly insulating materials. The theoretical basis provided in the study supports the more scientific application of natural esters in oil-immersed power transformers.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Green & Sustainable Science & Technology
Chi Hou Lau, Suyin Gan, Harrison Lik Nang Lau, Lai Yee Lee, Suchithra Thangalazhy-Gopakumar, Hoon Kiat Ng
Summary: This review discusses the use of natural and synthetic additives in biodiesel. Due to the complexity and lack of research, the application of natural antioxidants in biodiesel remains uncertain. Purification and profiling of natural antioxidants, as well as further studies on their oxidation mechanisms and environmental impacts, will provide better guidance for manufacturers and end-users.
SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS
(2022)
Article
Biochemistry & Molecular Biology
Kaviyapriya Muthusamy, Gnanam Ramasamy, Caroline Ravikumar, Senthil Natesan, Raveendran Muthurajan, Sivakumar Uthandi, Kumaran Kalyanasundaram, Vikas Tiwari
Summary: This study quantitatively determined the content of bixin and explored its anti-cancer activity through in silico studies. The results suggest that bixin shows potential as a source for potential treatment interventions in skin cancer therapies.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Energy & Fuels
Dominika Szczesniak, Piotr Przybylek
Summary: This study utilized fullerene nanoparticles to enhance the oxidation stability of natural ester as an electro-insulating liquid, slowing down the aging process and reducing the acid number.
Review
Chemistry, Physical
A. S. Abdelrazik, Mostafa A. M. Sayed, Asmaa M. A. Omar, F. M. Fatma Ayman, Abdeladim Oulguidoum, Esraa Kotob, Mohamed H. M. Helmy, H. E. Alshimaa
Summary: This study provides a comprehensive evaluation of the characteristics and stability of nanofluids using molecular dynamics (MD) simulations. The results demonstrate that the thermal conductivity, specific heat, density, and viscosity of nanofluids are influenced by various factors. These factors include the type, shape, size, concentration, and aggregation of nanoparticles, as well as the type of basefluid, nanofluid temperature, interfacial layer, and nanochannel properties.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Manat Chaijan, Worawan Panpipat, Ling-Zhi Cheong
Summary: This study observed the oxidation of phytosterol esters under accelerated storage conditions, and found that beta-sitosteryl oleate oxidized more rapidly than beta-sitosterol. The results indicate that the physical structure is the main factor determining the storage stability of phytosterol and its esters.
Article
Thermodynamics
Mohan Govindasamy, Senthil Ramalingam, Ratchagaraja Dhairiyasamy, Silambarasan Rajendran
Summary: This study analyzes the effect of leaf extract as an additive to biodiesel on its thermal stability, storage stability, and oxidation stability. The results show that the addition of leaf extract significantly improves the thermal stability of biodiesel and reduces residual formation.
Article
Pharmacology & Pharmacy
Abrar Mohammad Sayaf, Saif Ullah Khalid, Jawad Ahmed Hameed, Abdulrahman Alshammari, Abbas Khan, Anwar Mohammad, Saeed Alghamdi, Dong-Qing Wei, Karkheng Yeoh
Summary: Marine natural products from North African, South African, East African, and North-East African regions were explored for HIF-PHD inhibitors discovery. Several compounds were found to possess stronger activity than the control drug and need further validation for potential usage against HIF-PHD2-associated diseases.
FRONTIERS IN PHARMACOLOGY
(2023)
Article
Chemistry, Physical
Johann-Philipp Crusius, Stephanie Delage-Santacreu, Guillaume Galliero, Velisa Vesovic
Summary: The shear viscosity of asymmetric, binary mixtures, consisting of small and long-chain molecules, was calculated using reversed non-equilibrium molecular dynamics simulations. The decrease in viscosity can be attributed to density, mixing, and structural effects, with the decrease in density and mixing leading to a significant decrease in viscosity mainly due to the effect of mixing the two species. The structural changes, including configurational relaxation and localization of monomers near hexadecamers, resulted in an increase in viscosity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Energy & Fuels
Yuzeng Zheng, Fashe Li, Huicong Zhang, Shuang Wang, Zhongjin Zhao, Wenchao Wang, Renyi Chen
Summary: The study investigates the effects of light, ventilation, and antioxidants on the performance of biodiesel and the corresponding mechanisms during long-term storage. The results show that light and ventilation conditions can accelerate the oxidation of biodiesel, leading to its degradation. Additionally, long-term storage results in the formation of insoluble resins and sediments.
Article
Chemistry, Applied
Lu Ruan, Ling Lu, Xiuying Zhao, Wanwei Xiong, Haiyan Xu, Sizhu Wu
Summary: In this study, three natural antioxidants were selected to investigate their oxidation resistance in Eucommia ulmoides seed oil. The experimental results confirmed that these natural antioxidants have better antioxidant activity and protective effect on the oil compared to the synthetic antioxidant BHT.
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)