A Theoretical investigation of a potential high energy density compound 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo[3.1.1.1(2,4)]octane

The B3LYP/6-31G (d) density functional theory (DFT) method was used to study molecular geometry, electronic structure, infrared spectrum (IR) and thermodynamic properties. Heat of formation (HOF) and calculated density were estimated to evaluate detonation properties using Kamlet-Jacobs equations. Thermal stability of 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo [3.1.1.1(2,4)]octane (TTTO) was investigated by calculating bond dissociation energy (BDE) at the unrestricted B3LYP/6-31G(d) level. Results showed the N-NO2 bond is a trigger bond during the thermolysis initiation process. The crystal structure obtained by molecular mechanics (MM) methods belongs to P2(1)/C space group, with cell parameters a = 8.239 Å, b = 8.079 Å, c = 16.860 Å, Z = 4 and r = 1.922 g cm-3. Both detonation velocity of 9.79 km s-1 and detonation pressure of 44.22 GPa performed similarly to CL-20. According to the quantitative standards of energetics and stability, TTTO essentially satisfies this requirement as a high energy density compound (HEDC).

Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives

Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1 - E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.

Evaluation of antiradical assays used in determining the antioxidant capacity of pure compounds and plant extracts

The efficiency of the chemiluminescence luminol method and colorimetric DPPH and ABTS methods in evaluating the antiradical capacity of pure compounds and plant extracts with antioxidant potential is compared. In case of pure compounds, the values of parameter 'n' (number of radicals quenched per molecule of antiradical) for ascorbic acid, p-hydroquinone, catechol, quercetin, and rutin are similar when measured by colorimetric assays; however, considerably lower values of n are obtained with the luminol assay. The antiradical activity of extracts from male and female individuals of Baccharis burchelli and Baccharis crispa were determined by the luminol assay and expressed using the new Trolox® percentage (%Trolox®) parameter.

Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material

Resulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material.

Alterações em medicamentos mal acondicionados: uma estratégia para desenvolver habilidades investigativas, comunicação científica e interdisciplinaridade nas aulas de química

The chemist must master a number of abilities. These include a solid knowledge of theory and the capacity to devise theoretical problems. The chemist is also expected to solve problems. In order to improve these abilities, this work aimed to evaluate several tools, such as the use of contextualization, problem-based learning and the interdisciplinary approach. In the methodology developed, undergraduate students had to investigate and propose a hypothesis, suggesting how physical changes took place in inappropriately stored drugs. The interdisciplinary approach is achieved by connecting public interest, chemistry, biology and pharmacology concepts. The tools can improve these abilities required for a well-prepared chemist.

O Estado da arte da cromatografia líquida bidimensional: conceitos fundamentais, instrumentação e aplicações

The constant evolution of science and the growing demand for new technologies have led to new techniques in instrumentation that can improve detection, separation, resolution, and peak capacity. Comprehensive two-dimensional liquid chromatography (LC×LC) is presented as a powerful tool in complex sample analyses. During an analysis, a sample is subjected to two independent separation mechanisms that are combined, resulting in increased resolving power. For appropriate application of LC×LC, understanding the influence of parameters that require optimization is necessary. The main purpose of optimization is to predict the combination of stationary phases, separation conditions, and instrumental requirements to obtain the best separation performance. This review discusses theoretical, intrumental, and chemometric aspects of LC×LC and focuses on its applications in foods. It aims to provide a clear understanding of the aspects that can be used as strategies in the optimization of this analytical method.

GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY

In this work, we studied the reactivity of picloram in the aqueous phase at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory through global and local reactivity descriptors. The results obtained at the MP2 level indicate that the cationic form of picloram exhibits the highest hardness while the anionic form is the most nucleophilic. From the Fukui function values, the most reactive site for electrophilic and free radical attacks are on the nitrogen in the pyridine ring. The more reactive sites for nucleophilic attacks are located on the nitrogen atom of the amide group and on the carbon atoms located at positions 2 and 3 in the pyridine ring.

Koneinvestoinnin suunnittelu valmistavaan teollisuuteen

Tämän diplomityön tavoitteena oli tutustua ohutlevyjen nykyaikaisiin koneellisiin leikkausmenetelmiin ja tutkia niiden soveltuvuutta yrityksen tarpeisiin. Kohdeyrityksessä investoinnin tarve jakautui tuottavuusinvestoinnin, korvausinvestoinnin ja strategisen investoinnin kesken. Tavoitteena oli luoda investointipolku, jonka avulla poissuljettiin menetelmät, jotka eivät soveltuneet yrityksen tuotantoon. Työn kirjallisuusosuudessa tarkastellaan teoriatietoja, jotka liittyvät yleisesti nykyaikaisiin ohutlevyjen leikkausmenetelmiin sekä investointiprojektin suunnitteluun ja toteutuksen teoriaan. Lisäksi käsitellään investointeihin liittyviä kannattavuus- ja kustannuslaskennan perusperiaatteita. Työn empiirisessä osassa selvitettiin yrityksen ohutlevyosien valmistuksen periaatteita nykytila-analyysin avulla. Tämän perusteella määritettiin nykyaikaisista markkinoilla olevista menetelmistä yritykselle soveltuvin. Tutkimuksen perusteella laserleikkaus oli menetelmistä soveltuvin. Perusinvestoinniltaan laser oli vaihtoehtoisista menetelmistä kallein, mutta se soveltui käytettävyyden, tehokkuuden, joustavuuden ja muiden ominaisuuksiensa perusteella parhaiten tuotannon tarpeisiin. Työn merkittävimmät tulokset osoittivat, että investoinnin kannattavuus riippui koneelle saatavasta käyttösuhteesta. Uusien koneiden tehokkuus lyhentäisi tuotannon läpimenoaikoja, mutta ilman riittävää kapasiteetin käyttöastetta kappaleiden omakustannusarvo nousisi. Lopputulokset ja suositukset on esitetty työn lopussa.

Supply chain cost saving potential analysis

Target of this study was to examine the current supply chain with focus on external part and identify the cost potential areas which lie there. The goal was to evaluate the cost save potential and give estimate what would be required in order to realise it. Base data related to study was searched and examined with using company’s enterprise resource planning system. In case feasible two types of scenarios were built in order to describe the scale of save potential. First scenario was theoretical and achieving it would require further investments and second scenario was realistic approach where more limitations were taken into account. The results clearly show that there is high save potential in supply chain costs linked to balance between internal and external operations. Realising of it would require at least minor investments as current internal capacity is not on a level to fully absorb the additional volumes which are needed in order to realise the potential. This study can be used as a basis when starting new projects related to investment needs.

Comparative analysis of the trypanocidal activity and chemical properties of E-lychnophoric acid and its derivatives using theoretical calculations

E-Lychnophoric acid 1, its derivative ester 2 and alcohol 3 killed 100% of trypomastigote blood forms of Trypanosoma cruzi at the concentrations of 13.86, 5.68, and 6.48 µg/mL, respectively. Conformational distribution calculations (AM1) of 1, 2 and 3 gave minimum energies for the conformers a, b, c, and d, which differ from each other only in the cyclononene ring geometry. Calculations (DFT/BLYP/6-31G*) of geometry optimization and chemical properties were performed for conformers of 1, 2, and 3. The theoretical results were numerically compared to the trypanocidal activity. Calculated values of atomic charge, orbital population, and vibrational frequencies showed that the C-4-C-5 pi-endocyclic bond does not affect the trypanocidal activity of the studied compounds. Nevertheless, the structure of the group at C-4 strongly influences the activity. However, the theoretical results indicated that the intra-ring (C-1 and C-9) and pi-exocycle (C-8 and C-14) carbons of caryophyllene-type structures promote the trypanocidal activity of these compounds.

Immersion enthalpy variation of surface-modified mineral activated carbon in lead (II) aqueous solution adsorption: the relation between immersion enthalpy and adsorption capacity

An activated carbon was obtained by chemical activation with phosphoric acid, CM, from a mineral carbon. Afterwards, the carbon was modified with 2 and 5 molL-1, CMox2 and CMox5 nitric acid solutions to increase the surface acid group contents. Immersion enthalpy at pH 4 values and Pb2+ adsorption isotherms were determined by immersing activated carbons in aqueous solution. The surface area values of the adsorbents and total pore volume were approximately 560 m².g-1 and 0.36 cm³g-1, respectively. As regards chemical characteristics, activated carbons had higher acid sites content, 0.92-2.42 meq g-1, than basic sites, 0.63-0.12 meq g-1. pH values were between 7.4 and 4.5 at the point of zero charge, pH PZC. The adsorbed quantity of Pb2+ and the immersion enthalpy in solution of different pH values for CM activated carbon showed that the values are the highest for pH 4, 15.7 mgg-1 and 27.6 Jg-1 respectively. Pb2+ adsorption isotherms and immersion enthalpy were determined for modified activated carbons and the highest values were obtained for the activated carbon that showed the highest content of total acid sites on the surface.

The concept of solution: Industry’s insights compared to theoretical views

Many manufacturing companies have started to offer complete solutions to their customers’ unique needs due to toughening competition and customer demand. Discourse on this kind of solution business is still developing, hence, there is not an established definition for the concept of solution. The aim of the study is to profoundly identify the concept of solution and to understand how the industry’s current views differ from the theoretical concepts. The describing dimensions are identified from selected 13 theoretical notions, and from responses, that the employees of five different companies have given. The 32 interview transcripts are analyzed with thematic analysis and qualitative content analysis. According to the findings, the concept of solution is characterized by integration, customization, risk-sharing, value co-creation, long-term orientation, and desired outcomes. The industry’s insights differ in terms of them all. The results illustrate, that a solution is a bundle, and the whole solution is customized on some level for a client. A solution supplier needs to be customer-focused, in which value co-creation is only a part. The solution solves the customer’s problem, and improves both the customer’s, and the supplier’s business. Neither long-term focus nor risks-sharing were directly employed to characterize the concept of solution. Differences are mainly due to the different approaches to the definitions and inexperience of the companies.

Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis

The present investigation reports on the interaction of the C/O triplet atoms inside of the [60] fullerene (C60) species with small polar molecules (H²O, CH³OH, HF, NH³) using Density Functional Theory (DFT) calculations. The calculations show that in all the computed cases the encapuslated complexes with the molecules are more stable than without internal atoms.