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Showing 1 to 20 of 248 for “"solvation"”.
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Advances in Computational Solvation Thermodynamics
… the free energy, entropy and enthalpy of solvation from molecular simulations. Solvation thermodynamics of model compounds provides quantitative measurements used to analyze the stability of protein conformations in aqueous milieus. Solvation free energies govern the favorability of the …
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The SSIP approach to solvation
… for governing many processes, including solvation, protein ligand binding and crystallisation. Previously in the Hunter group, the Surface Site Interaction Point (SSIP) model of intermolecular interactions has been used to describe molecules as a set of discrete hydrogen bonding sites. In …
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The solvation of cellulose nitrate
Quantitative data concerning the state of solvation of cellulose derivatives dispersed in solvent-non solvent systems is rather limited. Since such derivatives possess a high commercial importance largely because of their ability to be dispersed and regenerated from solvent-non solvent systems by …
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Molecular Solvation in Phosphonium Ionic Liquids
The goal of this research is to understand the solvation dynamics of coumarin 153 (C153) in an environmentally-friendly room temperature phosphonium ionic liquid (RTPIL) solvent. With virtually no vapor pressure, ILs are attracting attention as potential “green” replacements for conventional …
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Solvation Energy Calculations of Homologous Trimethylammoniocarboxylates
Calculating the solvation energies of surfactants is a way to predict the cmc. The solvation energies were determined for a homologous series of betaines, (CH₃)₃N+(CH₂)nCOO- where n = 1 to 6. Their structure is composed of only the hydrophilic head group of a surfactant. The solvation energies were …
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Delaunay-Laguerre Geometry For Macromolecular Modeling And Implicit Solvation
… analysis of parameters obtained by the implicit solvation method, Semi-Explicit Assembly (SEA). We introduce the concept of Laguerre-Intersection cells which consist of the intersection of the Laguerre tessellation and space-filling diagram. This method eliminates the need for explicit water …
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Computational Investigation of Spin Traps Using Hybrid Solvation Models.
… intermolecular hydrogen bonding. Most dielectric solvation models such as the polarized continuum model and COSMO are incapable of direct determination of solvent-spin trap chemical interactions. To examine this, hybrid models incorporating COSMO for long range effects and discrete solvent …
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Protein design with hierarchical treatment of solvation and electrostatics
… source of error in the ACE prediction of atomic solvation energies is identified and ameliorated. A procedure is developed which optimizes the parameters of the ACE method in order to minimize its errors as compared to finite-difference solution of the linearized Poisson-Boltzmann equation. …
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The Role of Hydrogen Bonding in Alkali Metal Ion Solvation
In addition to the experimental measurements, RRKM/Evaporative ensemble calculations were performed on $\rm Na\sp+(CH\sb3OH)\sb{1-9}$ ion clusters to determine the internal energy distributions of the ion clusters in the ion beam as a function of cluster size. It was found that the vibrational …
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Solvation and Dissociation Effects in the Alkylation of Oxime Salts
Made available in DSpace on 2014-12-09T17:35:56Z (GMT). No. of bitstreams: 1 6808172.pdf: 4649458 bytes, checksum: 29ad9c6492c2c75d0a355bf3bda92f5a (MD5) Previous issue date: 1967
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Directing Polymer-Metal Binding Interactions by Modifying Polymer and Solvation Structure
… through controlling specific changes in solvation and conformation. This work takes inspiration from nature to study how modifying the polymer and/or solvation structure can direct polymer-metal interactions. The toolbox of synthetic polymer chemistry provides many strategies that we used …
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SOLVATION OF ORGANIC CATIONS IN THE GAS PHASE AND WITHIN MOLECULAR CLUSTERS
The role of the solvent in ionic and ion-molecule interactions is of fundamental importance in kinetics and thermodynamics of solution chemistry. However, the study of the ionic interactions in the presence of a large number of solvent molecules is very challenging. Therefore, the gas-phase is the …
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Probing Solvation Shell Dynamics of Organometallic Complexes via Two-Dimensional Infrared Spectroscopy
… same D₃ₕ symmetry, allowing for assessment of solvation shell dynamics pertaining to the same high frequency mode for each species. In this study, the E1 axial carbonyl mode was selected as the vibrational probe and the solvent, THF, was not varied. Analysis of solvation shell dynamics revealed …
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On the Role of Solvation in Ligand Binding: Structural and Thermodynamic Studies
… that specifically provide information about solvation energetics are very limited. The first part of this dissertation discusses structural evidence for cases where water can play a favorable role in ligand binding. In the second part, the fact that the solvent can compete with ligand binding …
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Structure and solvation control of redox-metallopolymers for electrochemically-mediated ion separations
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2025-08-01
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Single-conformation spectroscopy of hydrogen bonding networks: Solvation, synthetic foldamers, and neurodegenerative diseases
… study of molecules and clusters in the size and solvation complexity gap, with the goal of bridging the gulf between the two experimental approaches.</p> <p>Single-conformation spectroscopy is perfectly suited to study solvation. Solvent molecules, in many instances water, can be frozen onto the …
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An Experimental and Computational Study of Noncovalent Interactions in Gas Phase Ion Solvation
Overall, vibrational spectroscopy, combined with theoretical simulation methods, provide a potent combination of techniques for the study of cluster ions and thereby the intermolecular interactions which govern their structure.
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Influence of solvation and microenvironment on alkene epoxidation with hydrogen peroxide within titanium silicates
Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2026-08-01
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Investigating the effect of charge hydration asymmetry and incorporating it in continuum solvation framework
… to explicit solvent methods. However, implicit solvation models often lack various microscopic details which are crucial for accuracy. One such missing effect that is currently missing from popular implicit models is the so called effect of charge hydration asymmetry (CHA). The missing effect of …
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Prediction of electrolyte solution properties using a combined Debye-Huckel, association and solvation model
This paper presents a semi-theoretical computer model that estimates individual and mean ionic activity coefficients in the NaCl-NaOH-HCl-H₂O system at 25°C. This extra thermodynamic model incorporates long-range electrostatic ion-ion interaction (Debye- Hückel effects), short-range ion-ion …
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