Article
Chemistry, Physical
Wilfried B. Holzapfel, Stefan Klotz
Summary: New data and evaluations provide a basis for the thermodynamic modeling of ice Ih, with the model accurately fitting experimental data and providing a basis for comparison with previous determinations.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
M. M. Conde, M. Rovere, P. Gallo
Summary: Direct coexistence simulations have revealed the spontaneous growth of a new ice doped phase and the formation of a brine rejection phase in different types of ice in contact with a NaCl aqueous solution. The preferential incorporation of ions into the ice lattice and the inclusion mechanisms depend on the crystalline structure of each ice. This work demonstrates the inclusion of Cl- and Na+ ions in ice from salt using molecular dynamics simulation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Applied
Megan Stokey, Teresa Gramer, Rafal Korlacki, Sean Knight, Steffen Richter, Riena Jinno, Yongjin Cho, Huili Grace Xing, Debdeep Jena, Matthew Hilfiker, Vanya Darakchieva, Mathias Schubert
Summary: The composition dependence of transverse and longitudinal optical infrared-active phonon modes in rhombohedral alpha-(AlxGa1-x)(2)O-3 alloys is determined using far-infrared and infrared generalized spectroscopic ellipsometry. The study reveals that these phonon modes exhibit single mode behavior, with their frequencies gradually shifting between the equivalent phonon modes of the binary parent compounds.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Nazanin Beizaei, Stephan P. A. Sauer
Summary: The study evaluated various correlated linear response methods for predicting static and dynamic polarizabilities, with HRPA(D) showing the best performance apart from CCSD. Improvements were seen in SOPPA results when coupled-cluster amplitudes were used.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Physics, Condensed Matter
M. B. Yunusov, R. M. Khusnutdinoff
Summary: This study describes the calculation results of the dielectric and optical characteristics of solid polymorphic phases of water, including ices I-h and I-II as well as lattice frameworks of hydrates sI and sH. The dielectric and optical properties of these materials were obtained by calculating the static dielectric tensors and complex frequency-dependent tensors. Important optical characteristics such as reflection, absorption, loss function, and refractive indices were obtained based on the calculated frequency-dependent dielectric functions. A comparison of the dielectric and optical spectra revealed differences between sI and sH lattice frameworks and methane hydrate sI. The results of quantum mechanical simulation showed qualitative agreement with experimental data.
PHYSICS OF THE SOLID STATE
(2022)
Article
Chemistry, Physical
James V. Coe, Walter J. Dressick, Claudia Turro
Summary: A new method using etalon cavity is established to determine the wavelength-dependent complex index of refraction of a solution in the mid-infrared range. The method is applied to study the cavity-vibration polaritons of PF6- in acetonitrile. The results are used to simulate the measured etalon transmission and provide input data for testing quantum mechanical models.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
James V. Coe, Walter J. Dressick, Claudia Turro
Summary: A new method is developed to determine the wavelength-dependent complex index of refraction of a solution in the mid-infrared range using an etalon cavity. This method is employed to investigate the cavity-vibration polaritons of PF6- in acetonitrile. The results are used to simulate the etalon transmission and study the interaction of vibrations with cavity modes and other vibrations.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Physics, Fluids & Plasmas
M. Veysman, G. Roepke, H. Reinholz
Summary: In this study, the dynamical conductivity of charged particle systems is investigated within the framework of generalized linear response theory using force-force correlation functions, taking into account interband transitions, phonon interaction, and Umklapp processes for warm dense matter. The results for solid-density aluminum and copper plasmas are presented, showing dynamical collision frequency, dynamical conductivity, and opacity as functions of laser frequency with consideration of interband absorption. The study compares calculated opacities for aluminum plasmas with results from DFT-MD simulations and recent experiments, while also addressing the issue of theoretical models underestimating opacities near the L edge.
PHYSICS OF PLASMAS
(2021)
Article
Geochemistry & Geophysics
M. Shifatul Islam, Sadman Shafi, Md. Imrul Hasan, Mohammad Ariful Haque
Summary: Far-field interferometry is suitable for small and low-loss dielectrics, while near-field interferometry is suitable for small and high-loss dielectrics. By varying the receiver distance and operating frequency, the near-field interferometry can detect changes in field components externally, allowing for noninvasive determination of sea ice thickness.
IEEE TRANSACTIONS ON GEOSCIENCE AND REMOTE SENSING
(2022)
Article
Optics
Yuheng Zhang, Jiachen Ding, Ping Yang, R. Lee Panetta
Summary: Both the computational costs and the accuracy of the invariant-imbedding T-matrix method increase with the truncation number N. Choosing an appropriate N is important for calculating the single-scattering optical properties. The study presents a new convergence criterion based on the scattering phase function and investigates the relationship between the optimal N and the size parameter, the index of refraction, and particle shape.
Article
Astronomy & Astrophysics
Brett A. McGuire
Summary: A total of 241 molecular species composed of 19 different elements have been detected in the interstellar and circumstellar medium through astronomical observations. These molecules vary in size from two atoms to 70 and can be detected across a wide range of wavelengths. This census provides a summary of the first detection of each molecular species, including details on the observational facility, wavelength range, transitions, and relevant laboratory spectroscopic work. Tentative and disputed detections are also listed, and tables for molecules detected in interstellar ices, external galaxies, protoplanetary disks, and exoplanetary atmospheres are included. Various visual representations of the aggregated data are briefly discussed.
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES
(2022)
Article
Thermodynamics
Lisa Rueben, Johannes Schilling, Philipp Rehner, Simon Mu''ller, Timm Esper, Andrei Bardow, Joachim Gross
Summary: This work presents a model for predicting the temperature-dependent relative static permittivity of pure and mixed solvents, using perturbation theory and group contribution method. The model is parametrized for 785 substances and shows accurate correlation with a mean absolute deviation of 0.2. The group contribution method accurately predicts substances not included in the training set.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Chemistry, Physical
Kai-Yang Leong, Feng Wang
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Lin Zhuang, Rui Wang, Gerrick E. Lindberg, Hongyi Hu, Xin-Zheng Li, Feng Wang
JOURNAL OF PHYSICAL CHEMISTRY B
(2019)
Article
Chemistry, Physical
Ying Yuan, Zhonghua Ma, Feng Wang
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
T. Ryan Rogers, Feng Wang
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Physical
Cameron C. Crane, Ryan H. Manso, Jun Li, Mourad Benamara, Jing Tao, Yimei Zhu, Feng Wang, Jingyi Chen
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Multidisciplinary
Preeti Pandey, Ulrich H. E. Hansmann, Feng Wang
Article
Chemistry, Physical
T. Ryan Rogers, Feng Wang
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Dong Zheng, Ying Yuan, Feng Wang
Summary: Force fields for seven small solute molecules were created using the AFM method with good agreement between predicted and experimental hydration free energies, except for 1,4-butanediol. Further investigation suggested that LMP2 may not be accurate for computing HFEs for alcohols with AFM. Other properties like enthalpy of hydration, diffusion constants, and vibrational spectra were also computed using the developed force fields.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Ying Yuan, Zhonghua Ma, Feng Wang
Summary: A new force field AFM2020 has been developed using the adaptive force matching method for simulating hydrated alanine polypeptides, showing better accuracy compared to other models. The force field predicts different conformations for Ala(7), with a higher helical population than previous estimates based on the same experimental data. Gas-phase simulations suggest that the force field developed from AFM solution-phase data may produce a reasonable conformation distribution in the absence of hydration water, such as the interior of a protein.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Ariel Rogers, Isabelle I. Niyonshuti, Alice Cai, Feng Wang, Mourad Benamara, Jingyi Chen, Yong Wang
Summary: The study focuses on the kinetics of laser-induced nanowelding of silver nanoparticles (AgNPs), with an observation that laser illumination leads to the formation of higher-order structures of AgNPs. An analytical model based on simple polymerization was developed to predict and understand the dynamics, and experimental verification was conducted by varying laser power and AgNP concentration. The merging of assemblies and diffusion-limited kinetics of laser-induced assembling were taken into account for improved modeling, and the asynchronous blinking behaviors of different regions within formed structures were observed.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Ying Yuan, Feng Wang
Summary: This study tested the performance of three DFT exchange-correlation functionals in predicting conformational distributions of a hydrated glycine peptide, with B3LYP showing better accuracy than BP86 and PBE. The study also introduced the AFM2021 model, demonstrating the potential of using DFT as a reference for developing force fields for proteinogenic peptides.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Dong Zheng, Ying Yuan, Feng Wang
Summary: A new fragmentation approach called SORForM is introduced for efficient computation of quantum mechanical forces for large molecules. The method is validated in the framework of AFM and used to develop solute models in water. The performance of the method is confirmed and compared with experimental results.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Raymond Weldon, Feng Wang
Summary: This study investigates two methods to convert flexible models into rigid models. The rigid model can be created based on the Model's Geometry (MG) without molecular interaction or the ensemble averaged geometry (EG) under specific thermodynamic conditions. While the MG model is more straightforward, it has relatively poor performance compared to the EG model, which behaves similarly to the corresponding flexible model (FL model) and agrees better with experiments. The difference between the EG and FL models is mainly due to flexibility, and the MG and EG models have different dipole moments in the condensed phase.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ying Yuan, Feng Wang
Summary: The physical driving forces behind the secondary structure preferences of hydrated alanine peptide are investigated using B3LYP-D3(BJ) and adaptive force matching (AFM) methods. The AFM model accurately reproduces the experimental results of nuclear magnetic resonance scalar coupling constants, providing insights into the underlying physical driving forces. DFT calculations, with and without the Conductor-like Screening Model (COSMO), reveal that solvent polarization due to dipole cooperativity stabilizes the alpha helix, while the finite size of water molecules frustrates the polarization stabilization for the near-planar trapezoid formed by adjacent amide groups in the beta strand.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Dong Zheng, Feng Wang
Summary: This study mapped potential energy surfaces for eight solutes in dilute aqueous solutions into pairwise additive force field expressions using the AFM method at the B3LYP-D3-(BJ) level. By force matching B3LYP-D3-(BJ), the predictions from the models showed good agreement with experimental data, providing confidence on the quality of producing potential energy surfaces for thermodynamic property calculations. Accurate computational predictions could potentially validate experimental measurements in cases where measurements from different sources do not agree.
ACS PHYSICAL CHEMISTRY AU
(2021)