COSMO-SAC Sigma Profile Generation with Conceptual Segment Concept

Islam, Rashedul; Chen, Chau‐Chyun

doi:10.1021/ie503829b

Cited by 37 publications

(24 citation statements)

References 40 publications

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“…For the analysis of surface charge densities, the peak from the negative lone-pairs is located on the right side and vice versa [1,25]. A wide and symmetric profile is obtained for water which is consistent with previous studies [1,34]. The lone-pair electrons on oxygen are responsible for the peak around σ ¼ 0.014 e/Å 2 in water sigma profile.…”

Section: Density Functional Theory Calculationssupporting

confidence: 88%

A molecular scale analysis of TEMPO-oxidation of native cellulose molecules

Khansary

Pouresmaeel-Selakjani

Aroon

et al. 2020

Heliyon

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The native cellulose, through TEMPO (2,2,6,6-tetramethylpiperidine-1-oxyl radical)-mediated oxidation, can be converted into individual fibers. It has been observed that oxidized fibers disperse completely and individually in water. It is believed that electrostatic repulsive forces might be responsible for such observations. In order to study the TEMPO-oxidation of cellulose molecules, we used Density Functional Theory (DFT) calculations and Flory-Huggins theory combined with molecular dynamics (MD). The surface electrostatic potential in native cellulose and TEMPO-oxidized cellulose were calculated using DFT calculations. We found that TEMPO-oxidized cellulose accommodates a threefold screw conformation where the negatively charged (-COO-) functional groups are pointed away from the surface in all spatial directions. This spatial orientation causes that TEMPO-oxidized cellulose molecules repulse each other due to strong negatively charged surface. At the same time, the spatial orientation increases the hydrophilicity in TEMPO-oxidized cellulose molecules. These observations explain the improved dispersion in water and separability of TEMPO-oxidized cellulose molecules. We obtained large and positive Flory-Huggins interaction parameters for TEMPO-oxidized cellulose molecules indicating their higher dispersion once in water.

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Section: Density Functional Theory Calculationssupporting

confidence: 88%

A molecular scale analysis of TEMPO-oxidation of native cellulose molecules

Khansary

Pouresmaeel-Selakjani

Aroon

et al. 2020

Heliyon

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“…Afterward, Paulechka et al . 23 revised the COSMO-SAC model by splitting the sigma profile into OH and non-OH parts and Islam and Chen 24 proposed a method for the sigma profile generation input into the COSMO-SAC.…”

Section: Introductionmentioning

confidence: 99%

Investigation of COSMO-SAC model for solubility and cocrystal formation of pharmaceutical compounds

Mahmoudabadi

Pazuki

2020

Sci Rep

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In this study, a predictive model named COSMO-SAC was investigated in solid/liquid equilibria for pharmaceutical compounds. The examined properties were the solubility of drug in the pure and mixed solvents, octanol/water partition coefficient, and cocrystal formation. The results of the original COSMO-SAC model (COSMO-SAC (2002)) was compared with a semi-predictive model named Flory–Huggins model and a revised version of the COSMO-SAC (COSMO-SAC (2010)). The results indicated the acceptable accuracy of the COSMO-SAC (2002) in the considered scope. The results emphasized on the suitability of the COSMO-SAC model for simple molecules containing C, H, and O by covalent and hydrogen bonding interactions. Applicability of the COSMO-SAC for more complicated molecules made of various functional groups such as COO and COOH doubly requires more modification in the COSMO-SAC.

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“…In fact, classical thermodynamic models used in chemical engineering, including group contribution methods such as UNIFAC or activity-coefficient models like NRTL, strongly rely on experimental data for specific parameters adjustment, therefore having limited applicability to compounds with new functional groups or completely new chemicals . To avoid the need to estimate some thermodynamic properties of chemicals as a preliminary step to predict their impact, we here propose to use σ-profile data derived from quantum chemical COSMO-based methods − along with molecular descriptors to produce estimates of their life cycle environmental performance. In particular, the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) is a quantum mechanical method combined with a statistical thermodynamic procedure that enables the efficient calculation of the thermophysical properties of compounds .…”

Section: Introductionmentioning

confidence: 99%

Integrating COSMO-Based σ-Profiles with Molecular and Thermodynamic Attributes to Predict the Life Cycle Environmental Impact of Chemicals

Calvo-Serrano

Guillén‐Gosálbez

2018

ACS Sustainable Chem. Eng.

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Life Cycle Assessment (LCA) has become the main approach for the environmental impact assessment of chemicals. Unfortunately, LCA studies often require large amounts of data, time, and resources. To circumvent this limitation, here we propose a streamlined LCA method that predicts the impact of chemicals from molecular descriptors, thermodynamic properties, and surface charge density distributions of molecules (COSMO-based σprofiles). Our approach uses mixed-integer nonlinear models to automatically construct predictive equations of the life cycle impact of chemicals from a set of attributes that are more accesible than full LCA inventories. We applied our method to predict the life cycle impact of 90 chemicals from three attribute sets: 15 molecular descriptors, 12 thermodynamic properties, and discretized σ-profiles. Nine impact categories were estimated, including among others the Global Warming Potential and Eco-Indicator99. Results show that models based on molecular and σ-profile attributes show similar performance to those based on molecular and thermodynamic attributes. This facilitates the application of streamlined LCA when developing new chemicals and processes, avoiding the experimental determination of thermodynamic properties. Furthermore, molecular, thermodynamic, and σ-profile attributes used together provide the most accurate predictions. Overall, this work aims to enhance chemical environmental assessment, facilitating their screening and enhancing the development of more sustainable processes and products.

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COSMO-SAC Sigma Profile Generation with Conceptual Segment Concept

Cited by 37 publications

References 40 publications

A molecular scale analysis of TEMPO-oxidation of native cellulose molecules

A molecular scale analysis of TEMPO-oxidation of native cellulose molecules

Investigation of COSMO-SAC model for solubility and cocrystal formation of pharmaceutical compounds

Integrating COSMO-Based σ-Profiles with Molecular and Thermodynamic Attributes to Predict the Life Cycle Environmental Impact of Chemicals

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