The recently developed chemical potential perturbation (CPP) method [S. G. Moore and D. R. Wheeler, J. Chem. Phys. 134, 114514 (2011)] is extended to the lattice (Ewald) sum treatment of intermolecular potentials. The CPP method predicts chemical potentials for a range of composition points using the local (position-dependent) pressure tensor of an inhomogeneous system. When computing the local pressure tensor, one can use the Irving-Kirkwood (IK) or Harasima (H) contours of distributing the pressure. We compare these two contours and show that for a planar interface, the homogeneous pressure and resulting chemical potential can be approximated with the CPP method using either the IK or the H contour, though with the lattice sum method the H contour has much greater computational efficiency. The proposed methods are validated by calculating the chemical potentials of the Lennard-Jones fluid and extended simple point-charge (SPC/E) water, and results show a high level of agreement with respective equations of state.
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Acc Chem Res
January 2025
Key Lab of Biomass Chemical Engineering of Ministry of Education, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China.
ConspectusFor chemical reactions with complex pathways, it is extremely difficult to adjust the catalytic performance. The previous strategies on this issue mainly focused on modifying the fine structures of the catalysts, including optimization of the geometric/electronic structure of the metal nanoparticles (NPs), regulation of the chemical composition/morphology of the supports, and/or adjustment of the metal-support interactions to modulate the reaction kinetics on the catalyst surface. Although significant advances have been achieved, the catalytic performance is still unsatisfactory.
View Article and Find Full Text PDFAnal Chem
January 2025
State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Key Laboratory for Bio-Nanotechnology and Molecular Engineering of Hunan Province, Hunan University, Changsha 410082, China.
To facilitate on-site detection by nonspecialists, there is a demand for the development of portable "sample-to-answer" devices capable of executing all procedures in an automated or easy-to-operate manner. Here, we developed an automated detection device that integrated a magnetofluidic manipulation system and a signal acquisition system. Both systems were controllable via a smartphone.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Liquid Sunlight Alliance, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States.
The electrochemical CO reduction reaction (CORR) holds enormous potential as a carbon-neutral route to the sustainable production of fuels and platform chemicals. The durability for long-term operation is currently inadequate for commercialization, however, and the underlying deactivation process remains elusive. A fundamental understanding of the degradation mechanism of electrocatalysts, which can dictate the overall device performance, is needed.
View Article and Find Full Text PDFEnviron Technol
January 2025
Department of Chemical Sciences, University of Johannesburg, Johannesburg, South Africa.
An increasing amount of water pollution is being caused by an increase in industrial activity. Recently, a wide range of methods, including extraction, chemical coagulation, membrane separation, chemical precipitation, adsorption, and ion exchange, have been used to remove heavy metals from aqueous solutions. The adsorption technique is believed to be the most highly effective method for eliminating heavy metals from wastewater among all of them.
View Article and Find Full Text PDFJ Biol Eng
January 2025
Interdisciplinary Program in Bioengineering, Seoul National University, 1 Gwanak-Ro, Gwanak-Gu, Seoul, 08826, South Korea.
Background: β-Carotene is a natural product that has garnered significant commercial interest. Considerable efforts have been made to meet such demand through the metabolic engineering of microorganisms, yet there is still potential for improvement. In this study, engineering approaches including carbon and redox rebalancing were used to maximize β-carotene production in Yarrowia lipolytica.
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