6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

/pdf/quantum-mechanical-continuum-solvation-models-3edv963g14.pdf

Quantum mechanical continuum solvation models.

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute−solvent boundary. SMD is a universal solvation model, where “universal” denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonho...

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

1: Magnetic Particles: Preparation, Properties and Applications: M. Ozaki. 2: Maghemite (gamma-Fe2O3): A Versatile Magnetic Colloidal Material C.J. Serna, M.P. Morales. 3: Dynamics of Adsorption and Oxidation of Organic Molecules on Illuminated Titanium Dioxide Particles Immersed in Water M.A. Blesa, R.J. Candal, S.A. Bilmes. 4: Colloidal Aggregation in Two-Dimensions A. Moncho-Jorda, F. Martinez-Lopez, M.A. Cabrerizo-Vilchez, R. Hidalgo Alvarez, M. Quesada-PMerez. 5: Kinetics of Particle and Protein Adsorption Z. Adamczyk.

Surface and Colloid Science

Activated carbons and low cost adsorbents for remediation of tri- and hexavalent chromium from water.

The sections in this article are


Introduction
General Definitions and Terminology
Methodology
Methods for the Determination of Adsorption Isotherms
Operational Definitions of Adsorption


Experimental Procedures
Outgassing the Adsorbent
Determination of the Adsorption Isotherm


Evaluation of Adsorption Data
Presentation of Primary Data
Classification of Adsorption Isotherms
Adsorption Hysteresis


Determination of Surface Area
Application of the BET Method
Empirical Procedures for Isotherm Analysis


Assessment of Mesoporosity
Properties of Porous Materials
Application of the Kelvin Equation
Computation of Mesopore Size Distribution


Assessment of Microporosity
Terminology
Concept of Surface Area
Assessment of Micropore Volume


General Conclusions and Recommendations


Keywords:

physisorption data;
IUPAC;
adsorption isotherms;
surface area;
BET isotherm

Reporting Physisorption Data for Gas/Solid Systems

Aqueous Solutions of Nonpolar Gases1

The solubility of gases in liquids1

Scaled-particle theory of dilute aqueous solutions

Benzene adsorption on homogeneous substrates, estimating adsorption effect on thermal capacity

Robert A. Pierotti

Papers

Reporting Physisorption Data for Gas/Solid Systems

Aqueous Solutions of Nonpolar Gases1

The solubility of gases in liquids1

Scaled-particle theory of dilute aqueous solutions

The adsorption of benzene on homogeneous substrates