Article
Chemistry, Multidisciplinary
Titouan Gadeyne, Pengju Zhang, Axel Schild, Hans Jakob Woerner
Summary: This study presents a joint experimental and theoretical approach to predict the photoelectron spectra of liquid water using Monte-Carlo electron-trajectory simulations. The simulations show that the scattering parameters and escape barrier significantly influence the shape of low-energy electron spectra, and also describe the reshaping and displacement of photoelectron bands caused by vibrationally inelastic scattering.
Article
Engineering, Geological
Yang Xiang, Yu-Jian Zhang, Fei Xu, Guo-Qiang Li
Summary: This study proposes a nonlinear modal combination approach to efficiently estimate the peak floor acceleration (PFA) of multi-story buildings. A PFA spectral ratio delta is introduced to measure the nonlinear reduction in PFA and a reliable relationship between delta, the strength reduction factor R, the post-yield stiffness ratio alpha, and the period T of the structure is established. For multi-story buildings, the floor acceleration is decoupled in the modal space and the modified modal contributions are combined via the complete-quadratic combination (CQC) rule, forming the inelastic CQC approach. The results demonstrate the satisfactory accuracy of this method.
BULLETIN OF EARTHQUAKE ENGINEERING
(2023)
Article
Mechanics
Ghina Jezdan, Sanjay Govindjee, Klaus Hackl
Summary: This paper presents a variational scheme-based methodology for generating multi-scale models for inelastic systems. By formulating the free energy and dissipation functions of the fine scale model in terms of the coarse scale model, computationally more efficient coarse scale material models can be generated while preserving the essential mathematical structure of the fine scale model.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Mechanics
Zhiqiang Yang, Ming Li, Yi Sun, Yizhi Liu, Wei Sun
Summary: This study introduces an effective second-order reduced multiscale (SORM) approach to study the nonlinear viscoelastic properties of composites with periodic microstructure, significantly reducing computational cost. The presented algorithm shows efficiency and accuracy in predicting viscoelastic properties and capturing microscopic behavior of composites, as demonstrated in typical examples.
COMPOSITE STRUCTURES
(2022)
Article
Multidisciplinary Sciences
Zhiwei Li, Qingsong Fan, Zuyang Ye, Chaolumen Wu, Zhongxiang Wang, Yadong Yin
Summary: Colloidal assembly into chiral superstructures can be achieved rapidly and with materials of any chemical compositions and sizes using magnetic assembly techniques. The chiral superstructures are controlled by the strength of the magnetic field and the orientation of the magnets. Moreover, the chirality can be transferred to achiral molecules by incorporating guest molecules into the magnetic nanostructures.
Article
Physics, Particles & Fields
Tianbo Liu, W. Melnitchouk, Jian-Wei Qiu, N. Sato
Summary: This paper introduces a new factorized approach to semi-inclusive deep-inelastic scattering, treating QED and QCD radiation equally, and providing a systematically improvable approximation to the extraction of transverse momentum dependent parton distributions. It demonstrates the approximation of QED contributions through collinear factorization, and illustrates its application in inclusive scattering, as well as how radiation effects impact the photon-nucleon frame in semi-inclusive processes. The utility of the new method is illustrated through explicit application to spin-dependent Sivers and Collins asymmetries.
JOURNAL OF HIGH ENERGY PHYSICS
(2021)
Article
Chemistry, Physical
Story Temen, Alexey Akimov
Summary: The new state tracking algorithm based on stochastic state reassignment reduces state population fluctuations as the quantum system evolves, facilitating thermalization and suppressing population revivals and oscillations near equilibrium. Additionally, it has favorable computational scaling, conceptual transparency, and treats various types of state identity changes equally.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Engineering, Chemical
Kim R. Kristiansen, Oivind Wilhelmsen, Signe Kjelstrup
Summary: This study presents a non-equilibrium thermodynamics approach for analyzing transport mechanisms in direct-contact membrane distillation. By incorporating the properties of the membrane, membrane interfaces, and temperature polarization layers, a unified framework is established to assess mass and heat transfer. The approach reveals that the temperature difference across the membrane is the true driving force of mass transfer, and simplifying models can disregard certain effects.
Article
Chemistry, Physical
Kenneth A. Jung, Joseph Kelly, Thomas E. Markland
Summary: Electron transfer at electrode interfaces to molecules in solution or at the electrode surface is essential for technological processes, and it necessitates a comprehensive and accurate understanding of the fermionic states of the electrode and their coupling to the molecule being oxidized or reduced in electrochemical processes. A physically transparent quasiclassical scheme is proposed to treat these electron transfer processes in the presence of molecular vibrations, effectively mapping the fermionic variables. This approach accurately captures the electron transfer dynamics even in weak coupling regimes, providing a scalable strategy for treating electron transfer from electrode interfaces in condensed-phase molecular systems.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Umberto Lucia, Thomas S. Deisboeck, Antonio Ponzetto, Giulia Grisolia
Summary: We propose a new thermodynamic approach to studying the epigenomics of cancer metabolism. We demonstrate that changes in a cancer cell's membrane electric potential are irreversible, and cells must consume metabolites to reverse the potential in order to maintain cell activity. Through a thermodynamic analysis, we provide evidence for the first time that the control of cell proliferation is linked to the inflow and outflow of ions, highlighting the close interaction between the cell's environment and its activity. Additionally, we illustrate this concept by evaluating the Fe2+-flux in the presence of carcinogenesis-promoting mutations of the TET1/2/3 gene family.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Bayaer Buren, Maodu Chen
Summary: This article presents a new strategy for characterizing cold inelastic scattering using the wave packet method. By dividing the total wave function into different regions, it can effectively deal with the long de Broglie wavelength of cold molecules. This method has great potential in studying inelastic scatterings of larger collision systems at cold and ultracold regimes.
Article
Engineering, Multidisciplinary
Thorsten Bartel, Marius Harnisch, Ben Schweizer, Andreas Menzel
Summary: Data-driven methods and algorithms have great potential for advancing the modeling and simulation of complex mechanical systems. However, in order to fully utilize this potential, these methods need to be extended to consider inelastic and path-dependent material behavior. This paper proposes a method that defines a history surrogate and a propagator to transfer the effect of history variables to the data-driven framework. The method retains the structure of the data-driven algorithm for elastic material behavior, allowing for easy extension of existing program codes.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Engineering, Civil
Qian Zheng, Yong Li, Nader Yoosef-Ghodsi, Matt Fowler, Muntaseer Kainat, Samer Adeeb
Summary: A novel method based on the finite difference method is proposed to evaluate the behavior of inelastic pipes under ground movements caused by geohazards. The method considers soil-pipe interaction and incorporates the inelastic material behavior of steel pipes. The proposed method is validated against the finite element method and compared with existing analytical methods for pipes subjected to strike-slip fault displacement, showing good agreement. It can be a simple yet general technique for analyzing pipes' response to a wide range of geohazards.
ENGINEERING STRUCTURES
(2022)
Article
Engineering, Environmental
Zilin Shen, Hua Wang, Dongfang Liang, Yuting Yan, Yichuan Zeng
Summary: This study focuses on the numerical simulation of microplastics in the Yangtze Estuary and explores different patterns of microplastics transport. The results reveal that independent floating transport leads to increased beaching and more inhomogeneous concentration distribution, with microplastics mainly concentrated in the southeastern part of Chongming Island and the north shore.
Article
Physics, Particles & Fields
Tolga Altinoluk, Cyrille Marquet, Pieter Taels
Summary: Investigating the lepto- and hadroproduction of a heavy-quark pair in the ITMD factorization framework reveals new contributions that are sensitive to partially polarized gluons and emerge at small x when saturation effects are carefully considered, even for large gluon transverse momentum.
JOURNAL OF HIGH ENERGY PHYSICS
(2021)
Review
Chemistry, Multidisciplinary
Tammie R. Nelson, Alexander J. White, Josiah A. Bjorgaard, Andrew E. Sifain, Yu Zhang, Benjamin Nebgen, Sebastian Fernandez-Alberti, Dmitry Mozyrsky, Adrian E. Roitberg, Sergei Tretiak
Article
Chemistry, Physical
Guy Cohen, Michael Galperin
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Gabriel Cabra, Ignacio Franco, Michael Galperin
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Walter Malone, Benjamin Nebgen, Alexander White, Yu Zhang, Huajing Song, Josiah A. Bjorgaard, Andrew E. Sifain, Beatriz Rodriguez-Hernandez, Victor M. Freixas, Sebastian Fernandez-Alberti, Adrian E. Roitberg, Tammie R. Nelson, Sergei Tretiak
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Physics, Multidisciplinary
A. J. White, L. A. Collins
PHYSICAL REVIEW LETTERS
(2020)
Article
Chemistry, Physical
E. V. Stolyarov, A. J. White, D. Mozyrsky
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Victor M. Freixas, Alexander J. White, Tammie Nelson, Huajing Song, Dmitry Makhov, Dmitrii Shalashilin, Sebastian Fernandez-Alberti, Sergei Tretiale
Summary: This study compares three popular methods for large chromophores: Ehrenfest, surface hopping, and multiconfigurational Ehrenfest with ab initio multiple cloning (MCE-AIMC). The comparisons reveal method performance for population relaxation and coherent vibronic dynamics. The numerical convergence of MCE-AIMC algorithms is also studied to provide helpful reference data for selecting an optimal methodology for simulating excited-state molecular dynamics.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Huajing Song, Victor M. Freixas, Sebastian Fernandez-Alberti, Alexander J. White, Yu Zhang, Shaul Mukamel, Niranjan Govind, Sergei Tretiak
Summary: The AIMC method, based on the MCE approach, provides an accurate way of describing excited-state dynamics of molecular systems. The algorithm, implemented in NWChem, combines linear-response time-dependent density functional theory with Ehrenfest mean-field theory to determine classical trajectories. By decomposing the multidimensional wave function into Gaussian coherent states guided by Ehrenfest trajectories, the AIMC approach allows for fully quantum mechanical amplitudes and phases in simulations. This new implementation offers a high-level framework for nonadiabatic molecular dynamics simulations in complex molecular systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Physics, Condensed Matter
Alexander J. White, Lee A. Collins, Katarina Nichols, S. X. Hu
Summary: Warm dense matter (WDM) is an intermediate phase between condensed matter and classical plasmas. Understanding the energy loss of high energy ions in WDM is important for inertial confinement fusion research. However, electron coupling, degeneracy, and quantum effects make accurate calculation of stopping power difficult.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Multidisciplinary Sciences
S. Malko, W. Cayzac, V. Ospina-Bohorquez, K. Bhutwala, M. Bailly-Grandvaux, C. McGuffey, R. Fedosejevs, X. Vaisseau, An. Tauschwitz, J. I. Apinaniz, D. De Luis Blanco, G. Gatti, M. Huault, J. A. Perez Hernandez, S. X. Hu, A. J. White, L. A. Collins, K. Nichols, P. Neumayer, G. Faussurier, J. Vorberger, G. Prestopino, C. Verona, J. J. Santos, D. Batani, F. N. Beg, L. Roso, L. Volpe
Summary: Ion stopping in warm dense matter is a process of fundamental importance but difficult to describe theoretically and measure experimentally. This study investigates proton energy-loss in warm dense plasma and finds a significant deviation from classical models. The results are in closest agreement with recent first-principles simulations based on time-dependent density functional theory.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Victor M. Freixas, Walter Malone, Xinyang Li, Huajing Song, Hassiel Negrin-Yuvero, Royle Perez-Castillo, Alexander White, Tammie R. Gibson, Dmitry V. Makhov, Dmitrii V. Shalashilin, Yu Zhang, Nikita Fedik, Maksim Kulichenko, Richard Messerly, Luke Nambi Mohanam, Sahar Sharifzadeh, Adolfo Bastida, Shaul Mukamel, Sebastian Fernandez-Alberti, Sergei Tretiak
Summary: We present NEXMD version 2.0, which includes new features andimplements two hybrid quantum-classical dynamics methods. Through a comparison of these three methods in simulating photodynamics, we discuss their strengths and weaknesses. Furthermore, the expanded normal-mode analysis and constraints allow for a deeper understanding of the vibrational motions involved in vibronic dynamics.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Physics, Fluids & Plasmas
K. A. Nichols, S. X. Hu, A. J. White, V. N. Goncharov, D. I. Mihaylov, L. A. Collins, N. R. Shaffer, V. V. Karasiev
Summary: This article focuses on the importance of nonlocal electron transport and proposes improvements to current models in order to accurately predict electron conduction in inertial confinement fusion simulations. The authors utilized time-dependent density functional theory to calculate the electron stopping power in polystyrene plasmas and developed a global analytical model for electron stopping range. The model was implemented in simulations of laser-direct-drive ICF implosions.
Review
Physics, Fluids & Plasmas
P. E. Grabowski, S. B. Hansen, M. S. Murillo, L. G. Stanton, F. R. Graziani, A. B. Zylstra, S. D. Baalrud, P. Arnault, A. D. Baczewski, L. X. Benedict, C. Blancard, O. Certik, J. Clerouin, L. A. Collins, S. Copeland, A. A. Correa, J. Dai, J. Daligault, M. P. Desjarlais, M. W. C. Dharma-wardana, G. Faussurier, J. Haack, T. Haxhimali, A. Hayes-Sterbenz, Y. Hou, S. X. Hu, D. Jensen, G. Jungman, G. Kagan, D. Kang, J. D. Kress, Q. Ma, M. Marciante, E. Meyer, R. E. Rudd, D. Saumon, L. Shulenburger, R. L. Singleton, T. Sjostrom, L. J. Stanek, C. E. Starrett, C. Ticknor, S. Valaitis, J. Venzke, A. White
HIGH ENERGY DENSITY PHYSICS
(2020)
Article
Materials Science, Multidisciplinary
Feng Chen, Mikhail Katsnelson, Michael Galperin
Article
Physics, Fluids & Plasmas
Jean Clerouin, Philippe Arnault, Benoit-Joseph Grea, Sebastien Guisset, Marc Vandenboomgaerde, Alexander J. White, Lee A. Collins, Joel D. Kress, Christopher Ticknor
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
