Article
Ecology
Florence Bansept, Nancy Obeng, Hinrich Schulenburg, Arne Traulsen
Summary: The study shows that microbes can adapt to a two-compartment life cycle by changing either replication rates or migration rates, depending on the initial values of traits, the initial distribution across the two compartments, the intensity of competition, and the time scales involved.
Article
Engineering, Chemical
Bennett D. Marshall, Joshua W. Allen, Ryan P. Lively
Summary: This work develops a new model for predicting the separation of organic solvent mixtures with glassy polymer membranes. The model takes into account thermodynamic contributions and uses DGRPT for calculating the thermodynamic aspects of diffusion. The model accurately predicts binary and complex mixture separations in different membranes.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Astronomy & Astrophysics
Rafael L. Delgado, Antonio Dobado, Domenec Espriu
Summary: Some effective field theories exhibit dynamical resonances that can mitigate their bad behavior at high energies when properly included. The preferred method to unveil such resonances is the unitarization of the partial wave amplitudes. In this study, we interpret the Einstein-Hilbert theory as part of effective Lagrangians and implement the inverse amplitude method to unitarize the one-loop level graviton-graviton scattering in pure gravity, considering the careful treatment of infrared divergences and the introduction of infrared regulators to fulfill perturbative unitarity.
Article
Astronomy & Astrophysics
G. Buchalla, O. Cata, A. Celis, M. Knecht, C. Krause
Summary: This study systematically calculates the renormalization process of the Higgs-electroweak chiral Lagrangian, including the renormalization of the lowest-order Lagrangian and the decomposition of the remaining divergences into a next-to-leading-order counterterm basis. The results are shown to match the one-loop renormalization of dimension-6 operators in SMELT, with differences from related literature works being highlighted and discussed. Additionally, the study evaluates the one-loop divergences of the vacuum expectation value of the Higgs field and determines the finite renormalization required to maintain the no-tadpole condition on the Higgs field.
Article
Physics, Multidisciplinary
B. P. Akhouri, J. R. Solana
Summary: In this study, a third-order perturbation theory is used to investigate the equilibrium properties of Ar, Kr, and Xe. The results show that an effective two-body Lennard-Jones potential incorporating the main contribution of the three-body interactions can accurately describe their behavior, especially at supercritical temperatures and in liquid-vapor coexistence.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2022)
Article
Chemistry, Physical
Zoltan Varga, Donald G. Truhlar
Summary: Potential energy surface calculations provide physical insight into the structure of intermediates and molecular collision dynamics, serving as the first step towards molecular simulations that study energy transfer, reactions, and dissociation probabilities. In high-energy collisions, vibrational energy transfer is more likely to occur in collinear collisions than in perpendicular-bisector collisions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Thermodynamics
Nathan Barros de Souza, Joyce Tavares Lopes, Luis Fernando Mercier Franco
Summary: Perturbation theory plays a key role in the development of new equations of state, with approximations necessary for calculations. A new equation of state has been proposed based on a unique reference fluid and perturbed potential definition. Validity of this approximation was investigated using Monte Carlo simulations, and perturbed molar Helmholtz free energy was calculated for potential equation of state improvement.
FLUID PHASE EQUILIBRIA
(2021)
Article
Chemistry, Physical
Xiaoyang Liu, C. Heath Turner
Summary: The study proposes a multi-scale screening approach to analyze the electrostatic properties of ILs, which is more achievable than previous methods. By conducting density-functional theory calculations and ab initio molecular dynamics simulations, the research investigates the charges and charge scaling behavior of multivalent IL molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Astronomy & Astrophysics
A. Gomez Nicola, A. Vioque-Rodriguez
Summary: This study revisits chiral perturbation theory at nonzero isospin chemical potential and discusses the effects of new terms and corrections on the free energy density and related observables. The results are consistent with lattice results and support nonzero values for certain low-energy constants. Additionally, an additional constraint is found to preserve a physical condition.
Article
Physics, Fluids & Plasmas
Peter Ogrin, Tomaz Urbic, Christopher J. Fennell
Summary: We have developed an analytical theory for a simple model of liquid water, which qualitatively predicts the properties of pure water and nonpolar molecules. The theory is in semi-quantitative agreement with Monte Carlo simulations and requires significantly less computer time.
Article
Chemistry, Physical
Charles W. Bauschlicher, Benjamin A. Kowalski, Nathan S. Jacobson
Summary: This study calculates and measures the thermochemical properties of HfO(g) in a reducing environment, including the dissociation energy and potential energy curve. The experimental data is in good agreement with the calculated values.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
F. T. Brandt, J. Frenkel, S. Martins-Filho, D. G. C. McKeon
Summary: The quantization of the first order form of the Yang-Mills and Einstein-Hilbert actions is discussed in this paper, and it is shown that by introducing Lagrange multiplier fields, radiative effects beyond one-loop order can be eliminated to maintain unitarity of the theory.
Article
Mathematics
D. I. Borisov, A. L. Piatnitski, E. A. Zhizhina
Summary: This article considers a multiplication operator in L2(R) multiplied by a complex-valued potential, to which a convolution operator multiplied by a small parameter is added. The essential spectrum of such an operator is found in an explicit form, and it is shown that the entire spectrum is located in a thin neighborhood of the spectrum of the multiplication operator.
Article
Mathematics, Applied
Anatoly Neishtadt, Alexey Okunev
Summary: We study the evolution of the angular variable (phase) for general perturbations of Hamiltonian systems with one degree of freedom near the separatrix of the unperturbed system. Using the second order averaged system, we obtain estimates for the accuracy of this averaged system near the separatrix and use these estimates to prove a formula for the phase change when the solutions of the perturbed system approach the separatrix of the unperturbed system. Furthermore, we show that two different definitions of the probability of capture into different domains after separatrix crossing proposed by Arnold and Anosov lead to the same probability formula.
Article
Physics, Condensed Matter
M. Ya. Rudysh, P. A. Shchepanskyi, G. L. Myronchuk, M. Piasecki, O. S. Martyniuk
Summary: First-principles calculations were performed to study the vibrational properties of AgAlS2 crystal for the first time. The phonon dispersion and density of states were calculated, revealing the dynamical stability of the system. The vibrational modes were classified based on group theory and selection rules for infrared and Raman spectra. The Raman and infrared spectra were calculated, showing the LO-TO splitting of infrared modes. The thermodynamic functions and the propagation velocities and anisotropy of acoustic waves were also analyzed.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Co D. Quach, Justin B. Gilmer, Daniel Pert, Akanke Mason-Hogans, Christopher R. Iacovella, Peter T. Cummings, Clare McCabe
Summary: In this study, a combinatorial screening using molecular simulation design framework and machine learning techniques was performed to explore the influence of different chemistry characteristics on the tribological properties of monolayer films. The results showed that films with small terminal groups exhibited the most promising performance.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
R. Melnyk, Y. Kalyuzhnyi, G. Kahl, A. Baumketner
Summary: In this study, the effects of molecule shape and interaction range on the critical behavior of a model fluid system are investigated. It is found that increasing molecule asphericity decreases the critical temperature, while the critical density depends on both the range of attraction and the asphericity of the molecule.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Murillo L. Martins, Robert L. Sacci, Xiaobo Lin, Ray Matsumoto, Ivan Popov, Jinlei Cui, Takeshi Kobayashi, Madhusudan Tyagi, Wei Guo, Sheng Dai, Marek Pruski, Peter T. Cummings, Alexei P. Sokolov, Eugene Mamontov
Summary: Concentrated solutions of Li salts in acetonitrile can be used as alternative electrolytes for the next generation of Li batteries. However, the reduced mobility of the chemical species is a barrier. This study explores the use of acetone as a cosolvent to improve the electrolyte properties by shifting the solvation sheaths of the ions and forming mobile high-concentration clusters.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
T. Hvozd, Yu Kalyuzhnyi, V. Vlachy, P. T. Cummings
Summary: Research shows that irregular colloids with three and four equivalent patches, confined in a random porous medium, undergo re-entrant gas-liquid phase separation at low temperatures, with liquid phase density approaching zero. This phenomenon provides new insights into the phase behavior of biological macromolecules in crowded environments.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Naresh C. Osti, Bishnu Prasad Thapaliya, Ray A. Matsumoto, Arjun Bansal, Xiaobo Lin, Peter T. Cummings, Madhusudan Tyagi, Sheng Dai, Eugene Mamontov
Summary: This study reveals that LiTFSI has a significant impact on the diffusivity of organic solvents in supercapacitors, with a reduction of approximately 50% in solvent diffusivity when the concentration is below 1 M. These findings provide important guidance for formulating electrolytes to enhance the performance of energy storage devices.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Jinlei Cui, Xiaobo Lin, Wei Zhao, Peter T. Cummings, Marek Pruski, Takeshi Kobayashi
Summary: In this study, the diffusivity of anions of an RTIL dissolved in different organic solvents in the micropores of activated carbon was investigated using 2D EXSY NMR and MD simulations. The results suggest that the interactions of solvents with activated carbon play a critical role in the power density and energy density of EDLCs.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Ivan Popov, Airat Khamzin, Ray A. Matsumoto, Wei Zhao, Xiaobo Lin, Peter T. Cummings, Alexei P. Sokolov
Summary: The study analyzed the ion dynamics of two salts in highly concentrated solutions, finding that the light ion transport number can be increased by changing the solvent concentration in solvent-in-salt systems.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Yurij V. Kalyuzhnyi, Vojko Vlachy
Summary: This study investigates the colloidal stability of mixtures of immunoglobulin molecules and human serum albumin using theoretical modeling and experimental data. The results suggest that the interaction between immunoglobulin and human serum albumin has a short-range nature.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Tae Yun Ko, Daesin Kim, Seon Joon Kim, Hyerim Kim, Arun S. Nissimagoudar, Seung-Cheol Lee, Xiaobo Lin, Peter T. Cummings, Sehyun Doo, Seongmin Park, Tufail Hassan, Taegon Oh, Ari Chae, Jihoon Lee, Yury Gogotsi, Insik In, Chong Min Koo
Summary: The article introduces a novel ligand chemistry for MXenes using alkylated 3,4-dihydroxy-L-phenylalanine (ADOPA), which can functionalize MXene surfaces under mild reaction conditions. The ADOPA ligands form strong hydrogen-bonding and pi-electron interactions with the surface terminal groups of MXenes, while the hydrophobic fluorinated alkyl tail is compatible with organic solvents. This method produces stable colloidal solutions and liquid crystals of various MXenes in organic solvents, with excellent electrical conductivity, improved oxidation stability, and processability, enabling applications in flexible electrodes and electromagnetic interference shielding.
Article
Chemistry, Physical
Y. V. Kalyuzhnyi, A. Jamnik, P. T. Cummings
Summary: An analytic theory is developed for the structure and thermodynamics of the Speedy-Debenedetti-Baxter valence limited model of colloidal fluids. The theory is based on the solution of the multidensity version of the Ornstein-Zernike equation supplemented by a Percus-Yevick-like closure relation for central-force type systems. Analytic expressions for correlation functions, structure factor, and excess internal energy are derived. The accuracy of the theory is assessed through comparison with computer simulation results, showing good agreement for structural properties.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Multidisciplinary
Naresh C. Osti, Xiaobo Lin, Wei Zhao, Xuehang Wang, Chaofan Chen, Yu Gao, Takeshi Torita, Alexander Kolesnikov, Peter T. Cummings, Yury Gogotsi, Eugene Mamontov
Summary: In this study, the impact of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [EmimTFSI], ionic liquid and acetonitrile (ACN) concentrations on the electrochemical performance and ion dynamics of Ti3C2T (x) MXene supercapacitor was investigated. The results indicate that an optimal ACN concentration allows for more cations to attach to the MXene electrode surface, resulting in improved electrochemical performance. This increased capacitance is also associated with enhanced microscopic dynamics of the cation away from the pore wall. These findings provide guidance for optimizing the performance of MXene-based supercapacitors using organic solvents-ionic liquid-based electrolyte systems.
Article
Chemistry, Medicinal
Brad Crawford, Umesh Timalsina, Co D. Quach, Nicholas C. Craven, Justin B. Gilmer, Clare McCabe, Peter T. Cummings, Jeffrey J. Potoff
Summary: MoSDeF-GOMC is a Python interface for the Monte Carlo software GOMC, providing automation for generating initial coordinates, assigning force field parameters, and writing coordinate, connectivity, force field parameter, and simulation control files. It simplifies the simulation process for novice users and enables advanced users to create complex workflows. The software ensures reproducibility by encoding all relevant simulation parameters within the workflow.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Taras Hvozd, Yurij V. V. Kalyuzhnyi, Vojko Vlachy
Summary: This study investigates the behavior of monoclonal antibodies (mAbs) in the presence of rigid spherical obstacles. The authors used a 7-bead model to represent the antibody molecule and applied various theories and equations to calculate properties such as phase diagram, cluster size distribution, and second virial coefficient. The results show that the presence of obstacles affects the critical density and temperature of the mAbs fluid, and the interaction between obstacles and mAbs has a complex effect on the system.