Towards a predictive model for polymer solubility using the noncovalent interaction index: polyethylene as a case study

2021 ◽  
Author(s):  
Mats Denayer ◽  
Jelle Vekeman ◽  
Frederik Tielens ◽  
Frank De Proft
Keyword(s):  
Predictive Model ◽  
Noncovalent Interaction ◽  
Intramolecular Interactions ◽  
Interaction Index ◽  
Covalent Interaction ◽  
Polymer Solubility

A novel solubility descriptor is presented based on the non-covalent interaction index, providing information on the solute’s inter- and intramolecular interactions, and its conformation. Polyethylene in (anti)solvent is used as a case-study.

scholarly journals Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

2022 ◽  
Author(s):  
Shubin Liu ◽  
Shujing Zhong ◽  
Xin He ◽  
Siyuan Liu ◽  
Bin Wang ◽  
...  
Keyword(s):  
Strong Interaction ◽  
Theoretical Foundation ◽  
Noncovalent Interactions ◽  
Van Der Waals Forces ◽  
Noncovalent Interaction ◽  
Chemical Bonds ◽  
Interaction Index ◽  
Covalent Bonds ◽  
Covalent Interaction ◽  
Ionic Bonds

Chemical bonds and noncovalent interactions are extraordinarily important concepts in chemistry and beyond. Using density-based quantities to describe them has a long history in the literature, yet none can satisfactorily describe the entire spectrum of interactions from strong chemical bonds to weak van der Waals forces. In this work, employing Pauli energy as the theoretical foundation, we fill in that knowledge gap. Our results show that the newly established density-based index can describe single and multiple covalent bonds, ionic bonds, metallic bonds, and different kinds of noncovalent interactions, all with unique and readily identifiable signature shapes. Two new descriptors, NBI (nonbonding and bonding identification) index and USI (ultra-strong interaction) index, have been introduced in this work. Together with NCI (noncovalent interaction) and SCI (strong covalent interaction) indexes already available in the literature, a density-based description of both chemical bonds and noncovalent interactions is accomplished.

scholarly journals Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho-Benzene Derivatives

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3401
Author(s):  
Tsai I-Ting ◽  
M. Merced Montero-Campillo ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Manuel Yáñez
Keyword(s):  
Reaction Scheme ◽  
Binding Energies ◽  
Intramolecular Interactions ◽  
Isodesmic Reaction ◽  
Bond Critical Point ◽  
Interaction Energies ◽  
Benzene Derivatives ◽  
Covalent Interaction ◽  
Beryllium Bond ◽  
Donor And Acceptor

Intramolecular interactions are shown to be key for favoring a given structure in systems with a variety of conformers. In ortho-substituted benzene derivatives including a beryllium moiety, beryllium bonds provide very large stabilizations with respect to non-bound conformers and enthalpy differences above one hundred kJ·mol−1 are found in the most favorable cases, especially if the newly formed rings are five or six-membered heterocycles. These values are in general significantly larger than hydrogen bonds in 1,2-dihidroxybenzene. Conformers stabilized by a beryllium bond exhibit the typical features of this non-covalent interaction, such as the presence of a bond critical point according to the topology of the electron density, positive Laplacian values, significant geometrical distortions and strong interaction energies between the donor and acceptor quantified by using the Natural Bond Orbital approach. An isodesmic reaction scheme is used as a tool to measure the strength of the beryllium bond in these systems in terms of isodesmic energies (analogous to binding energies), interaction energies and deformation energies. This approach shows that a huge amount of energy is spent on deforming the donor–acceptor pairs to form the new rings.

scholarly journals Crystal Structure, Experimental and DFT of (Z)-4-((4-Fluorophenyl)amino)pent-3-en-2-one

2021 ◽  
Vol 33 (7) ◽  
pp. 1638-1644
Author(s):  
P. Jeeva ◽  
D. Barathi ◽  
K. Prabakaran ◽  
M. Seenivasa Perumal ◽  
Ahmet Atac ◽  
...  
Keyword(s):  
Intramolecular Interactions ◽  
Basis Set ◽  
X Ray Diffraction ◽  
Vibrational Assignments ◽  
Covalent Interaction ◽  
Density Mapping ◽  
Linear Optical Properties ◽  
Evaporation Technique ◽  
The Fourier Transform ◽  
Reduced Density

Single crystals of a organic compound, (Z)-4-((4-fluorophenyl)amino)pent-3-en-2-one (4FPA) were grown by the slow evaporation technique and characterized by X-ray diffraction and FT-IR spectra. The normal mode frequencies, intensities and the corresponding vibrational assignments were calculated using the GAUSSIAN 09W set of quantum chemistry codes at the DFT/B3LYP levels of theory using the 6-31+G(d,p) basis set. The Fourier transform infrared spectrum was obtained for the title molecule at room temperature. Reactivity features were determined based on global descriptors, electron density mapping and Fukui analysis to reveal the electrophilic and nucleophilic coordination of them. The thermodynamic and intramolecular interactions were also investigated. The non-covalent interaction mapped by reduced density gradient method reveals possible methyl (CH3) influence on the ring and NH groups with their reactivity and non-linear optical properties of 4FPA were found by first-order hyperpolarizability.

An AHP–TOPSIS Predictive Model for District-Scale Mapping of Porphyry Cu–Au Potential: A Case Study from Salafchegan Area (Central Iran)

2016 ◽  
Vol 25 (4) ◽  
pp. 417-429 ◽  
Author(s):  
Hooshang H. Asadi ◽  
Atefeh Sansoleimani ◽  
Moslem Fatehi ◽  
Emmanuel John M. Carranza
Keyword(s):  
Predictive Model ◽  
Central Iran ◽  
Porphyry Cu

Predictive Modeling of Product Returns for Remanufacturing

2015 ◽  
Author(s):  
Jungmok Ma ◽  
Harrison M. Kim
Keyword(s):  
Model Selection ◽  
Predictive Model ◽  
Mixed Model ◽  
Moving Average ◽  
Predictive Performance ◽  
Performance Measure ◽  
Selection Algorithm ◽  
Product Returns ◽  
Distributed Lag

As awareness of environmental issues increases, the pressures from the public and policy makers have forced OEMs to consider remanufacturing as the key product design option. In order to make the remanufacturing operations more profitable, forecasting product returns is critical with regards to the uncertainty in quantity and timing. This paper proposes a predictive model selection algorithm to deal with the uncertainty by identifying better predictive models. Unlike other major approaches in literature (distributed lag model or DLM), the predictive model selection algorithm focuses on the predictive power over new or future returns. The proposed algorithm extends the set of candidate models that should be considered: autoregressive integrated moving average or ARIMA (previous returns for future returns), DLM (previous sales for future returns), and mixed model (both previous sales and returns for future returns). The prediction performance measure from holdout samples is used to find a better model among them. The case study of reusable bottles shows that one of the candidate models, ARIMA, can predict better than the DLM depending on the relationships between returns and sales. The univariate model is widely unexplored due to the criticism that the model cannot utilize the previous sales. Another candidate model, mixed model, can provide a chance to find a better predictive model by combining the ARIMA and DLM. The case study also shows that the DLM in the predictive model selection algorithm can provide a good predictive performance when there are relatively strong and static relationships between returns and sales.

scholarly journals VALUE ADDED MODEL OF COCONUT PROCESSING INDUSTRY (CASE STUDY)

2021 ◽  
Vol 6 (2) ◽  
pp. 11-16
Author(s):  
Nurfajriah Zhia ◽  
Halim Mahfud ◽  
Rudhy Ho Purabaya
Keyword(s):  
Interest Rates ◽  
Predictive Model ◽  
Value Added ◽  
Creative Industries ◽  
Added Value ◽  
Balance Model ◽  
Processing Industry ◽  
Financial Feasibility ◽  
Coconut Coir

Coconut commodity has a strategic value because it has an important role in the economy, society and culture of Indonesian society. Coconut plant is a multipurpose plant where all parts of the plant have economic value, one of which is coconut husk. The potential of coconut coir is very large and has not been used optimally. Whereas coconut coir, when processed, will produce various products such as home industries, furniture, geotextiles, boards, and creative industries. This study is aimed at analyzing the potential development of the coconut coir processing industry and the added value that will be generated using the case study method and the location selection is done deliberately (purposive sampling). The business financial feasibility model obtained is a predictive model for analysis and planning of business financial feasibility through the NPV, IRR, PBP, BCR criteria with various scenarios of changes in prices, interest rates, and production scale.The business balance model obtained is a predictive model that can be used to analyze the price gap level to plan the price level that will provide proportional profit to produce coconut coir processing factory business. Based on the results of the verification of the model with input using the assumption of parameter values, it shows that the coconut coir processing industry is feasible to run.

Sign in / Sign up

Export Citation Format

Share Document