The lattice cluster theory (LCT) for the thermodynamics of a wide array of polymer systems has been developed by using an analogy to Mayer's virial expansions for non-ideal gases. However, the high-temperature expansion inherent to the LCT has heretofore precluded its application to systems exhibiting strong, specific "sticky" interactions. The present paper describes a reformulation of the LCT necessary to treat systems with both weak and strong, "sticky" interactions. This initial study concerns solutions of linear telechelic chains (with stickers at the chain ends) as the self-assembling system. The main idea behind this extension of the LCT lies in the extraction of terms associated with the strong interactions from the cluster expansion. The generalized LCT for sticky systems reduces to the quasi-chemical theory of hydrogen bonding of Panyioutou and Sanchez when correlation corrections are neglected in the LCT. A diagrammatic representation is employed to facilitate the evaluation of the corrections to the zeroth-order approximation from short range correlations.
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Sci Rep
December 2024
School of Physics, IISER Thiruvananthapuram, Vithura, Kerala, 695551, India.
This work reports magnetic field direction dependent second magnetisation peak (SMP) anomaly in single crystals of oxygenated [Formula: see text] for [Formula: see text] ab. Detailed investigations on crystal A revealed the direction dependence of SMP anomaly at temperatures below 25 K, above which the direction dependence vanishes. The state of spatial order of the vortex lattice was found to be correlated to the vortex lattice symmetry that underwent a change at certain fields and was captured via single flux jumps observed in the third and fifth quadrant of magnetisation hysteresis loops.
View Article and Find Full Text PDFJ Chem Inf Model
December 2024
Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland Baltimore, Baltimore, Maryland 21201, United States.
Drug efficacy often correlates better with dissociation kinetics than binding affinity alone. To study binding kinetics computationally, it is necessary to identify all of the possible ligand dissociation pathways. The site identification by ligand competitive saturation (SILCS) method involves the precomputation of a set of maps (FragMaps), which describe the free energy landscapes of typical chemical functionalities in and around a target protein or RNA.
View Article and Find Full Text PDFAdv Mater
December 2024
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, 30 Puzhu Road, Nanjing, 211816, P. R. China.
Crystalline membranes, represented by the metal-organic framework (MOF) with well-defined angstrom-sized apertures, have shown great potential for molecular separation. Nevertheless, it remains a challenge to separate small molecules with very similar molecular size differences due to angstrom-scale defects during membrane formation. Herein, a stepwise assembling strategy is reported for constructing MOF membranes with intrinsic angstrom-sized lattice aperture lattice to separate organic azeotropic mixtures separation.
View Article and Find Full Text PDFACS Appl Mater Interfaces
December 2024
Henan Key Laboratory of Crystalline Molecular Functional Materials, Key Laboratory of Special Environmental Functional Materials (Zhengzhou University), and College of Chemistry, Zhengzhou University, Zhengzhou 450001, China.
Four fundamental reactions are essential to harnessing energy from water sustainably: oxidation reduction reaction (ORR), oxygen reduction reaction (OER), hydrogen oxidation reaction (HOR), and hydrogen evolution reaction (HER). This review summarizes the research advancements in the electrocatalytic reaction of metal nanoclusters for water splitting. It covers various types of nanoclusters, particularly those at the size level, that enhance these catalytic reactions.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
RIKEN Cluster for Pioneering Research, Wako, Saitama 351-0198, Japan.
The molecular triangular lattice system, β^{'}-EtMe_{3}Sb[Pd(dmit)_{2}]_{2}, is considered as a candidate material for the quantum spin liquid state, although ongoing debates arise from recent controversial results. Here, the results of electron spin resonance and muon-spin relaxation measurements on β^{'}-EtMe_{3}Sb[Pd(dmit)_{2}]_{2} are presented. Both results indicate characteristic behaviors related to quasi-one-dimensional spin dynamics, whereas the direction of anisotropy found in electron spin resonance is in contradiction with previous theories.
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