Article
Chemistry, Multidisciplinary
Marcus Wieder, Markus Fleck, Benedict Braunsfeld, Stefan Boresch
Summary: The common-core/serial-atom-insertion (CC/SAI) approach is presented for computing alchemical free energy differences between small molecules by mutating physical end-states into a suitable common core. This method, implemented in the Python package Transformato, does not require special purpose code and can be easily automated for setting up intermediate states. The method is validated by calculating relative solvation free energy differences.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Alhadji Malloum, Jeanet Conradie
Summary: In this study, the solvation free energy of the proton in acetonitrile was calculated using the cluster continuum solvation model, with an estimated value of -1022.0 kJmol(-1) at the MP2/CBS level of theory. The results showed excellent agreement with the experimental estimate based on the tetraphenylarsonium-tetraphenylborate (TATB) approach.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Thermodynamics
Masih Shekaramiz, Shadi Fathi, Hamid Ataei Ataabadi, Hamed Kazemi-Varnamkhasti, Davood Toghraie
Summary: This study applied Buongiorno's model to solve the two-phase modeling problem in a triangular chamber with hot wavy walls containing iron oxide nanoparticles. The heat transfer rate is significantly affected by the undulation number. The Nusselt number is inversely related to the Rayleigh number, while the heat transfer rate is inversely related to total entropy generation.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2021)
Article
Chemistry, Physical
Zhen Jiang, Andrew M. Rappe
Summary: The development of lithium batteries, including lithium-ion batteries and lithium-air batteries, is a key technological breakthrough in renewable energy storage. However, designing lithium batteries with high specific power and stability remains challenging. This study systematically investigates the solvation structure and thermodynamic stability of three common inorganic Li salts (LiClO4, LiBF4, and LiPF6) and O2 in two aprotic solvents (DMSO and CH3CN) from an atomic viewpoint. The results provide insights into the solvation shells, diffusion coefficients, and stability performances of the Li+ components in the electrolytes, highlighting the importance of selecting suitable Li salts and solvents for optimized battery performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Review
Chemistry, Physical
Alhadji Malloum, Jean Jules Fifen, Jeanet Conradie
Summary: This article discusses the importance of absolute solvation energies of solutes in solution and methods for evaluating these energies. The study shows that these absolute solvation energies are crucial for determining the acids proton dissociation constant of organic compounds, as well as for the development of continuum solvation models and force fields. While the absolute solvation energies of solutes cannot be determined experimentally, they can be assessed through various methods.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
M. J. Rutter
Summary: There has been significant interest in studying charged systems with imposed periodic boundary conditions and correcting for the divergence of the electrostatic energy density. Makov and Payne derived a correction for cubic cells in 1995, with its leading error term being of the form L-5 for a cube of side L. This paper demonstrates how to reconcile the Makov and Payne result with modern practice by addressing the different treatment of the Z alpha energy term.
Article
Chemistry, Multidisciplinary
Ruoting Yin, Jianing Wang, Zhen-Lin Qiu, Jie Meng, Huimin Xu, Zhengya Wang, Yifan Liang, Xin-Jing Zhao, Chuanxu Ma, Yuan-Zhi Tan, Qunxiang Li, Bing Wang
Summary: This study demonstrates the on-surface synthesis of atomically precise eight-carbon-wide armchair GNRs embedded with periodic divacancies by utilizing the monatomic step edges on the Au(111) surface. The results reveal the out-of-plane conformation, wide bandgap, and wiggly shaped frontier orbitals of the DV8-aGNR.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Yan Zhao, Kaiyue Jiang, Can Li, Yufeng Liu, Gucheng Zhu, Michele Pizzochero, Efthimios Kaxiras, Dandan Guan, Yaoyi Li, Hao Zheng, Canhua Liu, Jinfeng Jia, Mingpu Qin, Xiaodong Zhuang, Shiyong Wang
Summary: Individual quantum nanomagnets based on metal-free multi-porphyrin systems have been synthesized. The magnetic coupling between porphyrins was tuned by converting specific porphyrin units to their radical or biradical state. The resulting chains exhibit different magnetic properties, with gap excitation in S = 1/2 antiferromagnets and distinct end states in S = 1 antiferromagnets.
Article
Multidisciplinary Sciences
Hiroto Eguchi, Takashi Kobayashi, Teppei Yamada, David S. Rivera Rocabado, Takayoshi Ishimoto, Miho Yamauchi
Summary: The study demonstrates thermo-electrochemical conversion using a biocompatible redox couple of lactic acid and pyruvic acid on earth-abundant TiO2, showing a positive Seebeck coefficient in the TEC cell. Density functional theory calculations reveal that the adsorption of intermediate species and protons on TiO2 controls both the redox reaction and current polarity.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Sakti Prasanna Muduli, Sushmitha Veeralingam, Sushmee Badhulika
Summary: This study demonstrates a polymer-based piezoelectric nanogenerator with a high power density. By using a flexible, multilayered structure and an optimized composite material, the device achieves improved voltage and current outputs.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Giuseppe Graziano
Summary: The larger magnitude of reversible work of cavity creation in ethylene glycol compared to water could be attributed to the significantly larger density of the computational model used and the incorrect procedure adopted for comparison. However, there is evidence suggesting that the magnitude of reversible work of cavity creation in water may actually be larger.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Lavanya L. Mittapelli, Kiran R. Gore
Summary: This study presents a novel method for transesterification reaction, which achieves efficient and rapid synthesis of esters under solvent-free conditions with the catalyst LiHMDS. The method shows promising application potential for industrial synthesis of esters.
CATALYSIS COMMUNICATIONS
(2021)
Article
Chemistry, Medicinal
Jaime Carracedo-Cosme, Carlos Romero-Muniz, Pablo Pou, Ruben Perez
Summary: This paper introduces the QUAM-AFM data set, the largest simulated AFM image data set to date, which is designed for chemical identification in organic chemistry. It includes 3D image stacks of 685,513 molecules, along with various data and a searchable graphical user interface.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Computer Science, Theory & Methods
Chandra Bhushan Kumar Yadav, Dinesh Dash
Summary: To address the limited battery and storage capacity of sensor nodes, a solution is proposed which involves mounting wireless data collection and wireless energy transfer devices on a single mobile vehicle (MV). Multiple MVs are used to visit all sensor nodes by utilizing a reduced number of anchor points. Simulation results demonstrate that the DGCS algorithm outperforms other algorithms, and this is further validated by an analysis of variance (ANOVA) test.
Article
Mechanics
X. Q. Cheng, Z. X. Qiao, X. Zhang, M. Quadrio, Y. Zhou
Summary: The study demonstrates that active skin-friction reduction in a turbulent boundary layer can be achieved through time-periodic blowing, leading to more than 70% reduction in friction and positive net power saving. Physical mechanisms involved in friction reduction include streamwise vortices generated by jets from the slits and zero-streamwise-momentum fluid.
JOURNAL OF FLUID MECHANICS
(2021)