Results 31 to 40 of about 705,406 (173)

Global multi-method analysis of interaction parameters for reversibly self-associating macromolecules at high concentrations

Scientific Reports, 2021
Weak macromolecular interactions assume a dominant role in the behavior of highly concentrated solutions, and are at the center of a variety of fields ranging from colloidal chemistry to cell biology, neurodegenerative diseases, and manufacturing of ...
Arun Parupudi, Sumit K. Chaturvedi, Regina Adão, Robert W. Harkness, Sonia Dragulin-Otto, Lewis E. Kay, Reza Esfandiary, Huaying Zhao, Peter Schuck   +8 more
doaj   +1 more source

Polymer Brushes Govern Defect‐Selective Oxidative Etching of Penta‐Twinned Gold Nanorods

Angewandte Chemie, Volume 138, Issue 39, 21 September 2026.
Polymer brushes act as active interfacial regulators of oxidative etching, directing it to crystallographic defects. In penta‐twinned gold nanorods, defect–ligand interplay localizes etching to defect regions and induces surface corrugations on the long nanorod sides. This work establishes a framework for programmable nanoengineering of the surfaces of
Tianyi Wu, Irina Koriakina, Feng Li, Zhi‐bo Yang, Yan Zhang, Zitao Chen, Da Wang, Zhihong Nie, Kun Liu, Eugenia Kumacheva   +9 more
wiley   +2 more sources

Cluster integrals and virial coefficients for realistic molecular models [PDF]

, 2020
We present a concise, general, and efficient procedure for calculating the cluster integrals that relate thermodynamic virial coefficients to molecular interactions.
Wheatley, Richard J., Schultz, Andrew J., Kofke, David A., Do, Hainam, Gokul, Navneeth   +4 more
core   +1 more source

Unveiling Mechanisms of SEI Formation and Sodium Loss in Sodium Batteries via Interface Reactor Sampling

Advanced Science, EarlyView.
An “Interface Reactor” strategy boosts simulation stability by 2–3 orders of magnitude, enabling stable 100 ns molecular dynamics of electrode‐electrolyte interfaces. Distinct SEI formation mechanisms are revealed: mixed co‐formation in carbonates versus surface‐energy‐controlled NaF crystallization in ethers. Metadynamics simulations further elucidate
Zhoulin Liu, Ziliang Wang, Zherui Chen, Jianchun Sha, Fengzijun Pan, Pingyang Zhang, Yinghe Zhang   +6 more
wiley   +1 more source

Virial expansions and augmented van der Waals approach: Application to Lennard-Jones-like Yukawa fluid

Condensed Matter Physics, 2015
We argue that recently proposed [Melnyk et al., Fluid Phase Equilibr., 2009, 279, 1] a criterion to split the pair interaction potential into two parts, one of which is forced to be responsible for excluded volume in the system, results in the ...
A. Trokhymchuk, R. Melnyk , I. Nezbeda
doaj   +1 more source

Unveiling the Ultralow Thermal Conductivity of Hybrid Perovskites

Advanced Science, EarlyView.
In hybrid perovskites, thermal energy flows through lattice vibrations of the framework (48%–65%) and organic molecules (35%–52%). When the disorder introduced by organic molecules is excluded, the temperature dependence of the vibrational thermal conductivity results from the lattice framework transits from ∼T0 to ∼T−1, and the value doubles at room ...
Qinqin He, Yuli Chen, Zhigang Li, Yanguang Zhou   +3 more
wiley   +1 more source

Application of Levin's transformations to virial series

Condensed Matter Physics, 2014
A new method to estimate high-order virial coefficients for fluids composed of equal three-dimensional rigid spheres is proposed. The predicted B11 and B12 values are in good agreement with reliable estimates previously reported.
C.C.F. Florindo, A.B.M.S. Bassi
doaj   +1 more source

Thermophysical Properties of Light and Heavy Water from Second Virial Coefficient; Isotopic Substitution Effect [PDF]

Journal of Nuclear Research and Applications
In this paper, some thermophysical properties of light and heavy water will be predicted and modeled using the virial equation of state (VEOS), and the effect of isotopic substitution will be studied.
M. Najafi, S. Ammari Allahyari
doaj   +1 more source

pyDMS: A Python package for the determination of physics‐informed dual‐mode sorption (DMS) parameters

AIChE Journal, EarlyView.
Abstract Sorption in glassy polymer membranes is commonly modeled with the dual‐mode sorption (DMS) model. Fitting the DMS model to sorption isotherms presents challenges, as multiple parameter sets may prove satisfactory. This work presents pyDMS, an open‐source Python package for the computation of DMS parameters obtained via a physics‐informed ...
Brandon C. Tapia, Pablo A. Dean, Jing Ying Yeo, Albert X. Wu, Zachary P. Smith   +4 more
wiley   +1 more source

Developing slurries for carbon capture: From synthetic gas mixtures to flue gas

AIChE Journal, EarlyView.
Abstract Deep eutectic solvent (DES)‐based systems have recently emerged as promising alternatives to conventional liquid sorbents for CO2 capture due to their tunable properties and potential for enhanced mass transfer. In this work, two DES‐based slurry systems previously developed for CO2 capture, one aqueous and one non‐aqueous, were further ...
Sahar Foorginezhad, Elena Wikberg, Fredrik Weiland, Xiaoyan Ji   +3 more
wiley   +1 more source