Article
Chemistry, Physical
Tiago G. Paiva, Marcileia Zanatta, Eurico J. Cabrita, Carlos E. S. Bernardes, Marta C. Corvo
Summary: This study has found a new theory for the solvation ability of cellulose in IL/DMSO/H2O systems, based on the relationship between water's proton chemical shift and the molar fraction of the mixture components. Within a specific IL/DMSO/H2O ratio range, interactions between components are maximized, while outside of this range, interactions are no longer detected.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Qinglian Wang, Qiaoyi Wen, Fengyun Zhang, Zhixian Huang, Chen Yang, Ting Qiu
Summary: Janus nanoparticles show enhanced mass transfer across the hexane/water interface, with the enhancement first increasing and then decreasing with the alkyl chain length, reaching maximum improvement under the C4H9 alkyl chain. The decrease in solute self-diffusion coefficient and increase in interaction with water phases contribute to the enhancement of mass transfer. Under specific conditions, the maximum enhancement of mass transfer can be achieved.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Mechanics
Runfeng Zhou, Zhiling Qiu, Chengzhen Sun, Bofeng Bai
Summary: This study investigates the entrance loss of capillary flow in narrow slit nanochannels using molecular dynamics simulations. The early stage of capillary flow is determined by entrance loss, with capillary length increasing linearly while the capillary velocity remains constant. The effect of length-dependent friction loss becomes more apparent in subsequent stages, causing deviation in capillary length and decreasing capillary velocity.
Article
Engineering, Chemical
Haiqi Gao, Jing Wang, Xirui Zhang, Mingao Hu, Qinghao Xu, Yannan Xie, Yuzhen Liu, Ruifeng Lu
Summary: The study reveals that the stability of graphene channels depends on its layered structure and height, with water permeability increasing with channel height and water viscosity decreasing. These findings are crucial for the future development of graphene membranes.
Article
Polymer Science
Bin Gao, Mengfan Wang
Summary: Coagulation is the initial step in the formation of aggregation structure in PAN fiber preparation, but the research on complex matter exchange and structural evolution during this process is challenging due to the rapid coagulation speed. In this study, in-situ FTIR measurements were used to study the intermolecular interaction and PAN chain conformation evolution during coagulation in a controlled humidity environment.
Article
Multidisciplinary Sciences
Kuo-Yang Chiang, Takakazu Seki, Chun-Chieh Yu, Tatsuhiko Ohto, Johannes Hunger, Mischa Bonn, Yuki Nagata
Summary: The dielectric properties of interfacial water on subnanometer length scales have been studied using surface-specific sum-frequency generation spectra. Experimental and simulated results reveal a drastic change in the interfacial dielectric constant in the subnanometer interfacial water region, leading to the formation of an electric triple-layer at charged planar interfaces.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Thermodynamics
Yi Zeng, Jianjun Dong, J. M. Khodadadi
Summary: This study reveals a thermal coupling-decoupling mechanism across molecular interfaces, providing new insights for modeling thermal transport properties and guiding research on potential phase change materials for thermal energy storage.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Chemistry, Physical
Mustafa Ozsipahi, Yigit Akkus, Chinh Thanh Nguyen, Ali Beskok
Summary: The energy-based liquid-vapor interface detection method utilizes molecular dynamics simulations to define the liquid-vapor interface in nanoconfinements, providing smooth and continuous interfaces. It is suitable for studying nanoscale phase change processes and other relevant applications.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Thermodynamics
Dan Guo, Xuewen Cao, Pan Zhang, Gaoya Ding, Yang Liu, Hengguang Cao, Jiang Bian
Summary: The condensation mechanism of alkanes plays a crucial role in improving the liquefaction efficiency of natural gas. This study investigates the homogeneous and heterogeneous condensation characteristics of methane and examines the influence of n-hexane molecules. The results demonstrate that n-hexane can greatly enhance the nucleation rate and liquefaction ratio of methane.
Article
Thermodynamics
Jiang Bian, Gaoya Ding, Dan Guo, Yang Liu, Xuewen Cao
Summary: Revealing the surface crystallization mechanism of short-chain alkanes is crucial for the development of the natural gas liquefaction industry. Molecular dynamics simulations were used to investigate the surface crystallization process of n-hexane nanodroplets and explain the underlying mechanism. The results showed that the crystallization process of supercooled heavy hydrocarbon droplets can be divided into two stages, with torsion energy and Lennard-Jones energy playing important roles.
Article
Multidisciplinary Sciences
Lulu Wang, Jie Yan, Yuexian Hong, Zhihao Yu, Jitao Chen, Junrong Zheng
Summary: By utilizing the unique ultrafast proton conduction mechanism in vanadium oxide electrodes, a new aqueous battery with high rate capability up to 1000 C and extremely long life of 0.2 million cycles has been developed. The ultrafast kinetics and excellent cyclic stability are achieved through rapid 3D proton transfer in vanadium oxide via a special pair dance switching mechanism. This work provides insight into developing high-power and long-life electrochemical energy storage devices with nonmetal ion transfer through special pair dance top-ochemistry dictated by hydrogen bond.
Article
Engineering, Chemical
Bohan Xi, Teng Zhao, Qingwei Gao, Zengxi Wei, Shuangliang Zhao
Summary: This study uses non-equilibrium molecular dynamics simulations to unravel the microscopic mechanisms of heat transfer across solid-water interfaces, including the effects of surface chemistry modification and molecular roughness introduction on heat transfer.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Chemistry, Applied
Haobo Jin, Yongguo Jin, Jiajing Pan, Yi Sun, Long Sheng
Summary: This study investigated the structural transitions and molecular properties of ovalbumin, the most abundant protein in eggs, at the air-water interface using spectroscopic and molecular dynamics simulation techniques. The results showed that the alkaline environment and the air-water interface promoted the stretching of ovalbumin and increased its polarity, particularly for tryptophan. Electrostatic repulsion due to negative surface charges played a crucial role in the unfolding of ovalbumin. The study also found that non-hydrogen bonding forces were essential for protein migration.
FOOD HYDROCOLLOIDS
(2022)
Article
Chemistry, Multidisciplinary
Vinay S. Kandagal, Jennifer M. Pringle, Maria Forsyth, Fangfang Chen
Summary: Gas absorption in organic ionic plastic crystals can be predicted using two methods, with analysis showing good selectivity for CO2 and N-2, while the selectivity of CH4 and O-2 is position-dependent. This highlights the significant impact of structural order and chemical environment on gas absorption.
Review
Chemistry, Multidisciplinary
Ruiyu Wang, Michael L. Klein, Vincenzo Carnevale, Eric Borguet
Summary: Water/oxide interfaces play a significant role in many chemical processes and have been the focus of research utilizing advanced experimental techniques and computational simulations. The understanding of these interfaces is crucial for developing better fuel cells and solar cells to address the energy crisis. Despite the limitations in knowledge, progress has been made in classical and ab initio molecular dynamics simulations of water/oxide interfaces.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2021)