Article
Energy & Fuels
Alexander Shaw, Xiaolei Zhang, Lara Kabalan, Jun Li
Summary: Recent studies have focused on understanding and controlling the formation of levoglucosan during biomass pyrolysis, finding that temperature and residence time play key roles in influencing the yield of levoglucosan. Higher temperatures can lead to the generation of larger anhydro-oligosaccharides and shorter reaction times for levoglucosan formation.
Editorial Material
Chemistry, Analytical
Summary: Collaborative trials are the most reliable way to validate an analytical procedure, providing estimates of standard uncertainties. However, the cost of conducting these trials is high, leading to a decline in popularity while the demand for information from them is increasing.
ANALYTICAL METHODS
(2022)
Article
Chemistry, Physical
Eli Pollak, Jianshu Cao
Summary: This paper answers Wigner's challenge from ninety years ago by deriving the h(2) expansion term for the tunneling rate through an asymmetric barrier. It is shown that the expansion derived in this paper should be used for heavy atom tunneling instead of the parabolic barrier approximation. The results of this study provide critical insights into the validity of approximate theories such as classical Wigner theory.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Environmental
Xiaobo Min, Chu Chu, Zonghao Luo, Junye Ma, Yifu Fu, Zongsu Wei, Richard Spinney, Dionysios D. Dionysiou, Ruiyang Xiao
Summary: This study investigated the kinetics and mechanisms of the superoxide radical-mediated transformation of two monosubstituted aromatic contaminants with different electronic effects. The results showed that the superoxide radical had weak activity and low selectivity. However, its removal capacity for both contaminants was limited.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Dongdong Chen, Dongyang Liu, Jun Wei, Yuen Bai, Liang Zhao, Jinsen Gao, Chunming Xu
Summary: Acid strength plays a crucial role in the reaction mechanism, especially in the cracking of n-hexane. Increasing acid strength lowers the energy barriers for cracking reactions, enhancing the selectivity of E & P. However, it increases the energy barriers for aromatization reactions. Moreover, the size of molecules affects the aromatization reaction.
APPLIED CATALYSIS A-GENERAL
(2023)
Article
Engineering, Chemical
Qilei Liu, Kun Tang, Lei Zhang, Jian Du, Qingwei Meng
Summary: Organic synthesis is important for converting raw materials into valuable chemicals, and computer-assisted synthetic planning plays a vital role in designing synthetic pathways. However, the evaluation of these pathways based on reaction probabilities using deep learning models often fails to consider real reaction behaviors such as reaction kinetics. This article proposes a reaction kinetics-based retrosynthesis planning framework that aims to design synthetic pathways with well-performed reaction kinetics, and introduces a method for generating initial guesses of transition states for reaction kinetic models.
Article
Mathematics, Applied
J. I. N. G. Zhang
Summary: This paper discusses the rainbow Ramsey theorems at limit cardinals and successors of singular cardinals, addressing specific questions raised by various authors. The author shows that for certain cardinals, a particular property cannot be characterized by a specific formula.
PROCEEDINGS OF THE AMERICAN MATHEMATICAL SOCIETY
(2022)
Article
Chemistry, Physical
Na Shan, QingQing Wang, RunYu Zhou, HuaGang Xiao, Tao Gao
Summary: In this study, the interaction between protactinium and NH3 was analyzed using Density Functional Theory. The dehydrogenation paths with the lowest energy were obtained and the potential energy surfaces (PESs) were plotted. The intersection of the PESs was discussed using the minimum energy crossing point (MECP). The bonding properties were systematically explored using topological analysis, and the nature bond orbital (NBO) was used to explain the properties of the 5f orbitals and charge changes. The results showed that the 5f electrons are not conducive to the reaction progress. Finally, the reaction rate of the transition state was discussed in detail using the variational transition state theory (VTST).
CHEMICAL PHYSICS LETTERS
(2022)
Article
Physics, Multidisciplinary
Justyna Golec, Tomasz Hachaj, Grzegorz Sokal
Summary: The algorithm proposed in the paper, TIPS, generates graphical summaries of longer text passages by combining the best results of different recommendation algorithms to extract images that match the text the most. Ultimately, it returns a set of illustrative images describing each sentence.
Editorial Material
Biochemistry & Molecular Biology
Nobuo Shimamoto
Summary: When a reaction is accompanied by a change that occurs at a speed close to or slower than the reaction rate, a circulating reaction flow can exist in the macroscopic stationary state. If the accompanying change is in equilibrium at the timescale of the relevant reaction, the transition-state theory can eliminate the flow.
Article
Mathematics
P. W. Ng
Summary: In this study, the BDF theory in the context of (not necessarily simple) purely infinite corona algebras was explored. A BDF Voiculescu decomposition theorem for maps from A to C(B) was proven, leading to the proof that Ext(sigma) (A, B) is a group. Characterizations of the neutral element for Ext(C(X), B) were provided in the case of A = C(X) and B having continuous scale.
LINEAR & MULTILINEAR ALGEBRA
(2022)
Article
Biochemistry & Molecular Biology
Zhao-Yang Zhao, Guo-Liang Wang, Xu-Dan Chen, Chun-Bao Qi, Xin-Li Sun
Summary: This study explores the microscopic mechanism of the reaction between Pu and N-2, revealing two different reaction pathways.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Mathematics, Applied
Dallas Albritton, Zachary Bradshaw
Summary: The goal of this paper is to provide a simple proof that sufficiently sparse Navier-Stokes solutions do not develop singularities and to analyze the prior estimates on the sparseness of the vorticity and higher velocity derivatives.
Article
Chemistry, Physical
Micha M. Schleeh, Johannes Reiff, Pablo L. Garcia-Mueller, Rosa M. Benito, Florentino Borondo, Joerg Main, Rigoberto Hernandez
Summary: This paper investigates the behavior of a particle in a solvent, showing that the reaction rate of the particle in a diluted solvent is slower due to the lack of energy transfer through collisions. The flux-over-population reaction rate constant initially increases with increasing solvent density before decreasing again. By using Langevin dynamics and mean first-passage times (MFPTs), the authors observe the Kramers turnover phenomenon in the backward reaction of LiNC LiCN isomerization at intermediate and high temperatures. The results are in good agreement with the Pollak-Grabert-Hanggi (PGH) reaction rates at lower temperatures. Additionally, a square root behavior of the reaction rate is found at high temperatures. The comparison of methods in the intermediate- and high-temperature regimes suggests increased accuracy ranges for both the PGH and MFPT approaches.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Aihua Zhang, Sun Choi
Summary: We have developed efficient techniques to solve the first-time problems of Brownian motion. Using a time-scale separation of recrossings, we have shown that Eyring's transmission coefficient (kappa) equals the one (kappa V) corresponding to an absorbing boundary consistent with the transition state theory, which is greater than the one (kappa K) derived by Kramers. We have also proposed methods for reaction rate determination by analyzing short-time trajectories from the barrier maximum, and discussed the relation to the reactive flux method and the significance of reaction coordinates.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2023)
Article
Chemistry, Physical
Lachlan P. Lindoy, Thomas P. Fay, David E. Manolopoulos
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Joseph E. Lawrence, David E. Manolopoulos
JOURNAL OF CHEMICAL PHYSICS
(2020)
Editorial Material
Chemistry, Physical
Mark D. Ediger, Lasse Jensen, David E. Manolopoulos, Todd J. Martinez, Angelos Michaelides, David R. Reichman, C. David Sherrill, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Erinn C. Brigham, Tianquan Lian
JOURNAL OF CHEMICAL PHYSICS
(2020)
Editorial Material
Chemistry, Physical
C. David Sherrill, David E. Manolopoulos, Todd J. Martinez, Angelos Michaelides
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Joseph E. Lawrence, David E. Manolopoulos
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Joseph E. Lawrence, David E. Manolopoulos
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos
Summary: The stochastic Schrodinger equation (SSE) is shown to be an ideal method for simulating quantum mechanical spin dynamics of radical pairs, providing an efficient way to handle electron spin relaxation effects and compute experimental observables. Comparative studies with other methods, such as the Lindblad equation, demonstrate the superior efficiency and broader applicability of the SSE approach. The accuracy of the SSE results in assessing theories combining spin relaxation and dynamics for radical pairs with multiple nuclear spins is also highlighted, along with a detailed analysis of trace sampling efficiency using SU(N) coherent states.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Benjamin J. Sutherland, William H. D. Moore, David E. Manolopoulos
Summary: The centroid molecular dynamics method provides a realistic way to calculate the thermal diffusivity and thermal conductivity of quantum mechanical liquids. Experimental results show that this method yields good agreement with the thermal conductivity measurements of liquid para-hydrogen and normal liquid helium.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Editorial Material
Chemistry, Physical
C. David Sherrill, David E. Manolopoulos, Todd J. Martinez, Michele Ceriotti, Angelos Michaelides
JOURNAL OF CHEMICAL PHYSICS
(2021)
Editorial Material
Chemistry, Physical
Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd J. Martinez, Angelos Michaelides, Jennifer P. Ogilvie, David R. Reichman, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Emily Weiss, Xiaoyang Zhu, Jennifer L. Stein, Tianquan Lian
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Theo Fletcher, Andrew Zhu, Joseph E. Lawrence, David E. Manolopoulos
Summary: This paper introduces a fast implementation of the quasi-centroid molecular dynamics method, where an effective classical potential is obtained using iterative Boltzmann inversion to reproduce the radial and angular distribution functions of molecules in a classical NVT simulation. Through applications to vibrational spectra of gas phase molecules, the results show excellent agreement with QCMD reference calculations and good agreement with the quantum mechanical vibrational spectrum.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Filippo Bigi, Kevin K. Huguenin-Dumittan, Michele Ceriotti, David E. Manolopoulos
Summary: Machine learning frameworks based on correlations of interatomic positions rely on a discretized description of atomic density, and this study investigates a basis obtained from solving the Laplacian eigenvalue problem within a sphere around the atom of interest. The results show that this basis has controllable smoothness and performs better than some widely used basis sets, comparable to data-driven bases.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Editorial Material
Chemistry, Physical
Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, Tianquan Lian
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Annina Z. Lieberherr, Seth T. E. Furniss, Joseph E. Lawrence, David E. Manolopoulos
Summary: This study evaluates the application of the cavity molecular dynamics method for calculating vibrational polariton spectra using liquid water as an example. The authors dispute the suggestion that nuclear quantum effects broaden polariton bands, instead finding anharmonic red shifts in polariton frequencies. They demonstrate that the simulated cavity spectra can be accurately reproduced using a harmonic model based on the cavity-free spectrum and cavity geometry. It is concluded that the transfer matrix method of applied optics, already widely used by experimentalists, provides comparable insight into the effect of vibrational strong coupling on absorption spectra as cavity molecular dynamics.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Joseph E. Lawrence, David E. Manolopoulos
FARADAY DISCUSSIONS
(2020)
