Zobrazeno 1 - 10
of 1 863
pro vyhledávání: '"Klein, Michael L."'
Publikováno v:
J. Phys. Chem. Lett. 14 (2023) 9500-9507
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in typical force fi
Externí odkaz:
http://arxiv.org/abs/2307.15576
The dielectric permittivity of salt water decreases on dissolving more salt. For nearly a century, this phenomenon has been explained by invoking saturation in the dielectric response of the solvent water molecules. Herein, we employ an advanced deep
Externí odkaz:
http://arxiv.org/abs/2307.03873
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically changed by dissolved ions is still debated. Based on density functional th
Externí odkaz:
http://arxiv.org/abs/2202.05298
Autor:
Zhang, Chunyi, Tang, Fujie, Chen, Mohan, Zhang, Linfeng, Qiu, Diana Y., Perdew, John P., Klein, Michael L., Wu, Xifan
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent
Externí odkaz:
http://arxiv.org/abs/2104.14410
Autor:
Xu, Jianhang, Sun, Zhaoru, Zhang, Chunyi, DelloStritto, Mark, Klein, Michael L., Lu, Deyu, Wu, Xifan
Publikováno v:
Phys. Rev. Materials 5, 012801 (2021)
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride anion and
Externí odkaz:
http://arxiv.org/abs/2009.07304
Autor:
Remsing, Richard C., Klein, Michael L.
Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of the liquid state, necessitating a quantitative, atomic-scale understandi
Externí odkaz:
http://arxiv.org/abs/2003.12158
Publikováno v:
J. Phys. Chem. B 124, 4793 (2020)
Spatial distributions are presented that quantitatively capture how polymer properties (e.g., segment alignment, density, and potential energy) vary with distance from nascent polymer crystals (nuclei) in prototypical polyethylene melts. It is reveal
Externí odkaz:
http://arxiv.org/abs/2003.02212
Autor:
Remsing, Richard C., Klein, Michael L.
Publikováno v:
Phys. Rev. Lett. 124, 066001 (2020)
Traditional classifications of crystalline phases focus on nuclear degrees of freedom. Through examination of both electronic and nuclear structure, we introduce the concept of an electronic plastic crystal. Such a material is classified by crystalli
Externí odkaz:
http://arxiv.org/abs/1910.03737
We demonstrate that nascent polymer crystals (i.e., nuclei) are anisotropic entities, with neither spherical nor cylindrical geometry, in contrast to previous assumptions. In fact, cylindrical, spherical, and other high symmetry geometries are thermo
Externí odkaz:
http://arxiv.org/abs/1908.01735