Article
Multidisciplinary Sciences
Cecilia Herrero, Michela Pauletti, Gabrile Tocci, Marcella Iannuzzi, Laurent Joly
Summary: Water is a unique fluid that has always been studied extensively by scientists. In this research, the temperature dependence of transport properties in water was investigated using density functional theory and ab initio molecular dynamics. The study found that different functionals have varying accuracy in describing experimental data and explored the role of nuclear quantum effects in water dynamics using machine learning algorithms. The molecular mechanisms underlying the performance of different functionals were also examined, and the relationship between structural properties and transport coefficients was verified. The results provide insights for predicting transport coefficients and developing improved functionals, emphasizing the importance of considering the long-range features of the radial distribution function.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Zachary W. Windom, Mayukh Datta, Md Masrul Huda, Md Abdus Sabuj, Neeraj Rai
Summary: This study investigates the structure and speciation of glyphosate in the vapor and aqueous phases. Multiple nonzwitterion and five stable zwitterion conformers were found in the gas phase. The phosphonate and carboxylic functional groups of glyphosate interact strongly with the solvent via hydrogen bonding, leading to atypically long bond length. Metadynamics simulations estimate the free energy associated with the intramolecular H+ transfer between zwitterion and nonzwitterion conformers, with significant differences between different functionals.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Juqin Zeng, Michele Re Fiorentin, Marco Fontana, Micaela Castellino, Francesca Risplendi, Adriano Sacco, Giancarlo Cicero, M. Amin Farkhondehfal, Filippo Drago, Candido F. Pirri
Summary: In this study, a SbCu2O material was synthesized via one-pot microwave-assisted solvothermal route and its catalytic performance in electrochemical reduction of CO2 was investigated. The Sb-Cu2O bimetallic catalyst exhibited high CO selectivity and good stability.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Chemistry, Multidisciplinary
Flor Maria Briceno-Vargas, Mariana Quesadas-Rojas, Gumersindo Miron-Lopez, David Caceres-Castillo, Ruben M. Carballo, Gonzalo J. Mena-Rejon, Ramiro F. Quijano-Quinones
Summary: This study investigates the n -> pi* interactions in amides and thioamides systems models through the analysis of electron density topology. The results suggest that dispersion forces play a significant role in the strength of these interactions.
Article
Biochemistry & Molecular Biology
Tong Li, Juan Du, Mingfa Ren
Summary: Ab initio modeling was used to study the interaction between His73 and Gly158, and the results showed that the methylation of His73 contributes to the structural stability of actin and restricts the material exchange pathway in F-actin dynamics.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfe
Summary: Molecular hydrogen has the potential to reduce carbon dioxide emissions, but hydrogen gas storage is a major bottleneck. Physisorbing molecular hydrogen at ambient pressure and temperatures is a promising alternative. However, understanding hydrogen adsorption in well-defined nanomaterials remains experimentally challenging.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Philipp N. Plessow, Felix Studt
Summary: Brensted acid sites in zeolites are usually considered as single sites. However, in this study, a case was found where a second acid site directly participates in the reaction mechanism, leading to a significant reduction in the reaction barrier. The presence of the second acid site in the same cavity lowers the barrier of the rate-determining step, making the mechanism plausible. This finding has implications for increasing the selectivity of propylene in the methanol-to-olefins process.
Article
Chemistry, Physical
Peng Gao, Jun Zhang, Zonghang Liu, Xiaohui Hu
Summary: In 2020, Chen et al. reported the synthesis of metal-organic frameworks (MOFs) based on Al/Fe trinuclear clusters, which showed promising potential for hydrogen storage. They conducted simulations to study the adsorption behaviors of these MOFs and proposed a novel strategy to improve their hydrogen storage performance.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
M. Rkhis, R. Anoua, A. Alaoui-Belghiti, S. Laasri, S. Touhtouh, E. K. Hlil, M. Bououdina, K. Zaidat, S. Obbade, A. Hajjaji
Summary: ZrNi is a promising candidate for hydrogen storage and Ni-MH rechargeable batteries. Vacancy defects, especially nickel vacancies, have a significant impact on the dehydrogenation properties of ZrNiH3. The formation enthalpy decreases with increasing vacancy concentration, affecting the stability and hydrogen storage capability of the material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Yuehui Li, Yantao Shi, Xuedan Song, Zhengyan Zhao, Naitian Zhang, Ce Hao
Summary: In this study, the state and dynamic equilibrium of glycolaldehyde in methanol solution were systematically investigated. It was found that glycolaldehyde hemiacetal (GAHA) is the dominant component in methanol solution, with more than 90% abundance. The study provides important insights into the analysis of sugars and related compounds in biochemical reactions.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Douglas R. Walker, Ali A. Alizadehmojarad, Anatoly B. Kolomeisky, Jeffrey D. Hartgerink
Summary: There is a lack of well-understood and controllable interactions for directing the organization of collagen triple helices. Amide-pi interactions are a relatively understudied charge-free interaction that has the potential to be harnessed for triple-helix design.
Article
Chemistry, Multidisciplinary
Wen Shi, Mingjia Yao, Xiaomei Wu, Tingxia Zhou, Xue Yong, Tianqi Deng, Huili Ma, Jinyang Xi
Summary: Hybrid organic-inorganic perovskites have attracted significant research interest due to their potential for heat-electricity interconversion. However, the complex interplay between macroscopic properties, nonintuitive transport processes, and basic chemical structures is still not fully understood. Using multiscale first-principles calculations, this study provides a comprehensive understanding of atomic and charge dynamics in hybrid perovskites. It is revealed that the ultralow room-temperature thermal conductivity and strong anharmonicity are crucial for their decent thermoelectric figure of merit. The study also identifies the role of electrostatic interactions and hydrogen bonding in influencing the coupling motions and charge transport in these materials.
Article
Chemistry, Physical
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: In this study, the hydrogen-storage properties of Zr-decorated g-graphyne monolayer were investigated using Density Functional Theory (DFT). The results predict that each Zr atom can adsorb up to seven H2 molecules with a hydrogen gravimetric density of 7.95 wt% and a desorption temperature of 574 K, making it suitable for fuel-cell applications. The strong attachment between decorated Zr atom and graphyne sheet is due to charge transfer, while hydrogen molecules adsorb on Zr decorated graphyne through Kubas type of interactions. The stability of Zr+g-graphyne was confirmed through ab-initio molecular dynamics simulations. Overall, these findings suggest that Zr functionalized on g-graphyne could be a promising solid-state hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Pharmacology & Pharmacy
Krishna M. Gupta, Xavier Chin, Parijat Kanaujia
Summary: This study evaluated the molecular interactions between various delayed-release APIs and polymeric excipients using molecular dynamics simulations and formulated API solid dispersions using a hot melt extrusion technique. The findings suggest that NPX-Eudragit L100, NaDLO-HPMC(P), DMF-HPMC(AS), and OPZ-HPMC(AS) are the best API-polymer pairs for enhancing dissolution and oral bioavailability.
Article
Environmental Sciences
Cai-Xin Xu, Shuai Jiang, Yi-Rong Liu, Ya-Juan Feng, Zi-Hang Wang, Teng Huang, Yu Zhao, Jie Li, Wei Huang
ATMOSPHERIC ENVIRONMENT
(2020)
Article
Environmental Sciences
Hui Cao, Yi-Rong Liu, Teng Huang, Shuai Jiang, Zi-Hang Wang, Ying Liu, Ya-Juan Feng, Wei Huang
Summary: New particle formation (NPF) is a major source of atmospheric aerosols, with amino acids being detected as important components. This study examines the interactions of alanine (Ala) and serine (Ser) with sulfuric acid, revealing that the presence of hydroxyl groups in Ser leads to a synergistic effect in small clusters but hinders hydrogen bond formation in larger clusters. The formation rates of clusters are influenced by sulfuric acid and amino acid concentrations, temperature, and the size of the clusters, with the synergistic effect improving stability in small clusters and the steric effect reducing stability in larger clusters.
ATMOSPHERIC ENVIRONMENT
(2021)
Article
Environmental Sciences
Ying Liu, Yi-Rong Liu, Ya-Juan Feng, Teng Huang, Shuai Jiang, Zi-Hang Wang, Hui Cao, Wei Huang
Summary: New Particle Formation (NPF) is a crucial source of aerosol particles and has significant impacts on the environment and human health. Recent field detections have shown the presence of valine (VAL) in urban areas, suggesting its potential role in atmospheric nucleation. However, there is still a lack of comprehensive reports on how VAL interacts with precursor Sulfuric Acid (SA) and atmospheric organic amine Dimethylamine (DMA) in multi-component nucleation. This paper uses quantum chemical calculation and cluster kinetic simulation to investigate the nucleation mechanism of (SA)x(DMA)y(VAL)z (0
ATMOSPHERIC ENVIRONMENT
(2021)
Article
Environmental Sciences
Zhong-Quan Wang, Yi-Rong Liu, Chun-Yu Wang, Shuai Jiang, Ya-Juan Feng, Teng Huang, Wei Huang
Summary: Malonic acid may play a significant role in atmospheric aerosol nucleation, forming stable clusters with the sulfuric acid-dimethylamine system through hydrogen bonding and proton transfer interactions. The formation rate of the ternary SA-MOA-DMA system is between that of SA-DMA-W and SA-NH3-W systems at high DMA concentration, indicating its importance in new particle formation events.
ATMOSPHERIC ENVIRONMENT
(2021)
Article
Environmental Sciences
Zhong-Quan Wang, Yi-Rong Liu, Chun-Yu Wang, Shuai Jiang, Ya-Juan Feng, Teng Huang, Wei Huang
Summary: Succinic acid is found in aerosols and plays a crucial role in cluster formation by providing protons for DMA to form stable clusters. This mechanism is particularly prominent at low sulfuric acid concentration and high succinic acid concentration, contributing to nucleation rate.
ATMOSPHERIC ENVIRONMENT
(2021)
Article
Multidisciplinary Sciences
Shuai Jiang, Yi-Rong Liu, Teng Huang, Ya-Juan Feng, Chun-Yu Wang, Zhong-Quan Wang, Bin-Jing Ge, Quan-Sheng Liu, Wei-Ran Guang, Wei Huang
Summary: Atmospheric aerosol nucleation contributes significantly to cloud formation, but the mechanisms involved are still not well understood. In this study, a general workflow based on a deep neural network-based force field is proposed to overcome the high computational costs of studying aerosol nucleation. The results highlight the underestimation of acid-base formation rates, especially in polluted environments, suggesting the need for revisiting previous measurements.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Shuai Jiang, Yi-Rong Liu, Chun-Yu Wang, Teng Huang
Summary: New particle formation, including atmospheric aerosol nucleation and growth, plays a crucial role in climate change and air quality by contributing to cloud condensation nuclei and forming haze. However, the complex molecular clustering resulting from various nucleation precursors hinders our understanding of the nucleation mechanism. The ANI-2x neural network potential shows promise in improving nucleation simulation accuracy by incorporating a wide range of nucleation clusters' element composition.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Chunyu Wang, Xiaoju Chen, Yirong Liu, Teng Huang, Shuai Jiang
Summary: This study investigates hydrolysis of formaldehyde (CH2O) and new particle formation (NPF) from sulfuric acid and methane-diol (CH2(OH)2) using quantum chemistry calculations and atmospheric cluster dynamics modeling. The results show that the reaction rates of gas-phase hydrolysis of CH2O with sulfuric acid are significantly faster than the naked path. CH2(OH)2 forms hydrogen bonds with sulfuric acid and stabilizes clusters, resulting in higher particle formation rates compared to the binary system of sulfuric acid and water. However, the weak formation of the largest clusters limits cluster growth, indicating the need for other stabilizing vapors.
Article
Chemistry, Physical
Chunyu Wang, Jiayun Zhao, Xiaoju Chen, Renyi Zhang, Shuai Jiang
Summary: The study evaluates the influence of tartaric acid on the formation of clusters containing sulfuric acid, ammonia, or amines in the presence of water through theoretical calculations. The results show that tartaric acid can trigger proton transfer and strengthen covalent bonds, promoting the formation of clusters. Furthermore, the involvement of organic acids, sulfuric acid, and base species in multicomponent nucleation can enhance the new particle formation process.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Yi-Rong Liu, Yan Jiang, Shuai Jiang, Chun-Yu Wang, Teng Huang
Summary: The method proposes a new fast optimization method for structure prediction, rapidly finding low-energy structures on high-dimensional potential energy surfaces by continuously performing mirror-rotation transformation, and can be applied to different types of problems.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Chemistry, Physical
Shuai Jiang, Michael J. Apsokardu, Yi-Rong Liu, Chun-Yu Wang, Teng Huang, Murray V. Johnston
Summary: Mass spectrometry measurements coupled with classical molecular dynamics (MD) simulations have been used to understand ion formation in droplet-assisted ionization (DAI). MD simulations showed that the specific binding ability of cortisone with preformed ions affects the ion formation process in DAI. Increasing the ratio of cortisone molecules to preformed ions results in a higher fraction of gas-phase ions formed by charge residue model (CRM) compared to ion evaporation model (IEM).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yi-Rong Liu, Shuai Jiang, Teng Huang, Fan Zhang
Summary: Atmospheric aerosols have a significant impact on climate change, and the mechanism of aerosol nucleation is still not fully understood. We have developed a hybrid calculation protocol that combines experimental data and computational methods to explore the formation mechanism of acid-base clusters. This protocol accurately explores the configuration space of complex clusters and improves our understanding of aerosol nucleation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Chunyu Wang, Yirong Liu, Teng Huang, Yajuan Feng, Zhongquan Wang, Runqi Lu, Shuai Jiang
Summary: This study investigates the involvement of carboxylic acids in the formation of new aerosol particles from gas phase mixtures. Experimental results show that certain carboxylic acids can enhance sulfuric acid-dimethylamine nucleation, with computational results indicating the role of carboxylic and hydroxyl groups in this enhancement. This research provides insight into the role of organics in aerosol nucleation and growth in polluted areas.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Geosciences, Multidisciplinary
Matthias Karl, Liisa Pirjola, Tiia Gronholm, Mona Kurppa, Srinivasan Anand, Xiaole Zhang, Andreas Held, Rolf Sander, Miikka Dal Maso, David Topping, Shuai Jiang, Leena Kangas, Jaakko Kukkonen
Summary: This article introduces a publicly available aerosol dynamics model, MAFOR, which can solve the time evolution of both particle number and mass concentrations of aerosol components. The evaluation of the model shows that it reproduces the observed particle number size distributions more accurately and predicts the variation of PM1 concentration better than other models. The analysis of the predictions from three models reveals that atmospheric dilution and dry deposition are the two most important aerosol processes.
GEOSCIENTIFIC MODEL DEVELOPMENT
(2022)
Article
Chemistry, Multidisciplinary
Hao Zhou, Ya-Juan Feng, Chao Wang, Teng Huang, Yi-Rong Liu, Shuai Jiang, Chun-Yu Wang, Wei Huang
Summary: Water, the most important molecule on Earth, presents challenges in identifying its precise microscopic structures, which can be addressed using a machine-learning water model for water nanoclusters. This model efficiently predicts structures and simulates vibrational spectra to verify atomic structures.