Novel inorganic aromatic mixed-valent superalkali electride CaN3Ca: an alkaline-earth-based high-sensitivity multi-state nonlinear optical molecular switch

2020 ◽  
Vol 22 (10) ◽  
pp. 5985-5994
Author(s):  
Yin-Feng Wang ◽  
Tian Qin ◽  
Jia-Min Tang ◽  
Yan-Jiao Liu ◽  
Miao Xie ◽  
...  
Keyword(s):  
High Performance ◽  
Nonlinear Optical ◽  
Alkaline Earth ◽  
High Sensitivity ◽  
Molecular Switches ◽  
Molecular Switch ◽  
Quantum Mechanical ◽  
Mechanical Methods

Focusing on innovative high-performance single-pole double-throw nonlinear optical (NLO) molecular switches, two C3v configurations (1 and 3) and one D3h configuration (2) of bipyramidal CaN3Ca have been obtained by using quantum mechanical methods.

Hardware and quantum mechanical calculations

1992 ◽  
Vol 341 (1661) ◽  
pp. 361-371
Keyword(s):  
High Performance ◽  
System Size ◽  
Computational Effort ◽  
Computer Hardware ◽  
Software Systems ◽  
Quantum Mechanical ◽  
Metal Compounds ◽  
Mechanical Methods ◽  
Tightly Coupled ◽  
Wave Methods

The remarkable progress in the architecture, speed and capacity of computer hardware continues to drive the development of quantum mechanical methods, thus allowing calculations on increasingly complex systems. Using high-end computers, accurate quantum mechanical all-electron studies are now possible for solids such as transition metal compounds containing about fifty atoms per unit cell. Pseudo-potential plane-wave methods are being applied to unit cells with 400 silicon atoms, and organic molecules consisting of over 100 atoms have become tractable using ab initio methods. Smaller, yet still useful calculations can be carried out on workstations. The combination of graphics workstations and high-performance supercomputers, integrated in tightly coupled heterogeneous networks, has allowed the design of software systems with unprecedented convenience and visualization capabilities. Despite this progress, however, there is still an urgent need for new quantum mechanical methods which converge systematically to the exact solution of Schrodinger’s equation while maintaining a reasonable scaling of the computational effort with the system size.

scholarly journals Preparation of High Molecular Weight Poly(urethane-urea)s Bearing Deactivated Diamines

Polymers ◽  
2021 ◽  
Vol 13 (12) ◽  
pp. 1914
Author(s):  
Alejandra Rubio Hernández-Sampelayo ◽  
Rodrigo Navarro ◽  
Ángel Marcos-Fernández
Keyword(s):  
Molecular Weight ◽  
Experimental Work ◽  
High Performance ◽  
Polymerization Reaction ◽  
Quantum Mechanical ◽  
Synthetic Approach ◽  
Molecular Weights ◽  
Mechanical Methods ◽  
Electronic Parameters ◽  
High Molecular Weight Poly

The synthesis of poly(urethane-urea) (PUUs) bearing deactivated diamines within the backbone polymer chain is presented. Several deactivated diamines present interesting properties for several applications in the biomaterial field due to their attractive biocompatibility. Through an activation with Chloro-(trimethyl)silane (Cl-TMS) during the polymerization reaction, the reactivity of these diamines against diisocyanates was triggered, leading to PUUs with high performance. Indeed, through this activation protocol, the obtained molecular weights and mechanical features increased considerably respect to PUUs prepared following the standard conditions. In addition, to demonstrate the feasibility and versatility of this synthetic approach, diisocyanate with different reactivity were also addressed. The experimental work is supported by calculations of the electronic parameters of diisocyanate and diamines, using quantum mechanical methods.

Determination of Selected Phthalates in Some Commercial Cosmetic Products by HPLC-UV

2020 ◽  
Vol 23 (10) ◽  
pp. 1010-1022
Author(s):  
Emrah Dural
Keyword(s):  
High Performance ◽  
Phthalate Esters ◽  
High Sensitivity ◽  
Hplc Method ◽  
Cosmetic Products ◽  
Limit Of Quantification ◽  
Nail Polish ◽  
Accuracy And Precision ◽  
Butyl Phthalate

Aim and scope: Due to the serious toxicological risks and their widespread use, quantitative determination of phthalates in cosmetic products have importance for public health. The aim of this study was to develop a validated simple, rapid and reliable high-performance liquid chromatography (HPLC) method for the determination of phthalates which are; dimethyl phthalate (DMP), diethyl phthalate (DEP), benzyl butyl phthalate (BBP), di-n-butyl phthalate (DBP), di(2- ethylhexyl) phthalate (DEHP), in cosmetic products and to investigate these phthalate (PHT) levels in 48 cosmetic products marketing in Sivas, Turkey. Materials and Methods: Separation was achieved by a reverse-phase ACE-5 C18 column (4.6 x 250 mm, 5.0 μm). As the mobile phase, 5 mM KH2PO4 and acetonitrile were used gradiently at 1.5 ml min-1. All PHT esters were detected at 230 nm and the run time was taking 21 minutes. Results: This method showed the high sensitivity value the limit of quantification (LOQ) values for which are below 0.64 μg mL-1 of all phthalates. Method linearity was ≥0.999 (r2). Accuracy and precision values of all phthalates were calculated between (-6.5) and 6.6 (RE%) and ≤6.2 (RSD%), respectively. Average recovery was between 94.8% and 99.6%. Forty-eight samples used for both babies and adults were successfully analyzed by the developed method. Results have shown that, DMP (340.7 μg mL-1 ±323.7), DEP (1852.1 μg mL-1 ± 2192.0), and DBP (691.3 μg mL-1 ± 1378.5) were used highly in nail polish, fragrance and cream products, respectively. Conclusion: Phthalate esters, which are mostly detected in the content of fragrance, cream and nail polish products and our research in general, are DEP (1852.1 μg mL-1 ± 2192.0), DBP (691.3 μg mL-1 ± 1378.5) and DMP (340.7 μg mL-1 ±323.7), respectively. Phthalates were found in the content of all 48 cosmetic products examined, and the most detected phthalates in general average were DEP (581.7 μg mL-1 + 1405.2) with a rate of 79.2%. The unexpectedly high phthalate content in the examined cosmetic products revealed a great risk of these products on human health. The developed method is a simple, sensitive, reliable and economical alternative for the determination of phthalates in the content of cosmetic products, it can be used to identify phthalate esters in different products after some modifications.

scholarly journals Interactions between large molecules pose a puzzle for reference quantum mechanical methods

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yasmine S. Al-Hamdani ◽  
Péter R. Nagy ◽  
Andrea Zen ◽  
Dennis Barton ◽  
Mihály Kállay ◽  
...  
Keyword(s):  
Experimental Information ◽  
Quantum Mechanical ◽  
Interaction Energies ◽  
Small Organic Molecules ◽  
Large Molecules ◽  
Reference Information ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Semi Empirical ◽  
Covalent Interactions

AbstractQuantum-mechanical methods are used for understanding molecular interactions throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are state-of-the-art trusted wavefunction methods that have been shown to yield accurate interaction energies for small organic molecules. These methods provide valuable reference information for widely-used semi-empirical and machine learning potentials, especially where experimental information is scarce. However, agreement for systems beyond small molecules is a crucial remaining milestone for cementing the benchmark accuracy of these methods. We show that CCSD(T) and DMC interaction energies are not consistent for a set of polarizable supramolecules. Whilst there is agreement for some of the complexes, in a few key systems disagreements of up to 8 kcal mol−1 remain. These findings thus indicate that more caution is required when aiming at reproducible non-covalent interactions between extended molecules.

scholarly journals Design of a Sensitive Balloon Sensor for Safe Human–Robot Interaction

Sensors ◽  
2021 ◽  
Vol 21 (6) ◽  
pp. 2163
Author(s):  
Dongjin Kim ◽  
Seungyong Han ◽  
Taewi Kim ◽  
Changhwan Kim ◽  
Doohoe Lee ◽  
...  
Keyword(s):  
High Performance ◽  
Strain Sensor ◽  
High Sensitivity ◽  
Human Robot Interaction ◽  
Large Area ◽  
Tactile Sensors ◽  
Robot Interaction ◽  
Mechanical Crack ◽  
Flexible Strain Sensor ◽  
Contact Sensing

As the safety of a human body is the main priority while interacting with robots, the field of tactile sensors has expanded for acquiring tactile information and ensuring safe human–robot interaction (HRI). Existing lightweight and thin tactile sensors exhibit high performance in detecting their surroundings. However, unexpected collisions caused by malfunctions or sudden external collisions can still cause injuries to rigid robots with thin tactile sensors. In this study, we present a sensitive balloon sensor for contact sensing and alleviating physical collisions over a large area of rigid robots. The balloon sensor is a pressure sensor composed of an inflatable body of low-density polyethylene (LDPE), and a highly sensitive and flexible strain sensor laminated onto it. The mechanical crack-based strain sensor with high sensitivity enables the detection of extremely small changes in the strain of the balloon. Adjusting the geometric parameters of the balloon allows for a large and easily customizable sensing area. The weight of the balloon sensor was approximately 2 g. The sensor is employed with a servo motor and detects a finger or a sheet of rolled paper gently touching it, without being damaged.

scholarly journals A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

2021 ◽  
Vol 22 (9) ◽  
pp. 4378
Author(s):  
Anna Helena Mazurek ◽  
Łukasz Szeleszczuk ◽  
Dariusz Maciej Pisklak
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Small Amplitude ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Time Step ◽  
Noticeable Effect ◽  
Nmr Parameters ◽  
Mechanical Methods ◽  
Simulation Time

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations.

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