Minimum Energy Research Articles

Thermodynamical stability of [CNN and NCN] sequences as indication of most abundant structures in the ISM

Most of the molecules identified in the interstellar medium (ISM) are organic compounds and more than 50 have one isomer or more. Statistically, the most stable isomer of a given chemical formula is the most abundant. This occurrence is verified up to sim 90<!PCT!> of the detected species leading to the so-called minimum energy principle (MEP). Our main objective is to increase the list of the 14 bis-nitrogen species already detected. We focus on ten C$_ x $H$_ y $N$_ z $ isomer families with x=(1,2,3), y=(0,2,4,6,8), z=2. To this end, we look for a reliable and economic way to provide energy scales. We employed standard quantum chemistry methods to determine the relative position of each isomer on the energy scales of each family. We systematically applied density functional theory (DFT) treatments using basis sets of increasing size and quality (6-311++G** and cc-pVQZ). When reasonably feasible, we then performed high-level coupled cluster calculations (CCSD) using the same basis sets to refine relative energies. All 14 bis-nitrogen species already identified in the ISM indeed satisfy the MEP. We determine the relative thermodynamic stability of the isomers with a C$_ x $H$_ y $N$_ $ formula of each of the ten sets (94 compounds altogether), and hightlight those that are potentially detectable. By increasing the number of carbon atoms, we find 15 compounds that are by far the most stable candidates. We confirm that, within the limits of thermodynamics, MEP is an efficient and easily applicable tool for identifying the isomers in a given series that have a greater probability of being detected. Computationally, the combination “B3LYP/cc-pVQZ” provides a suitable compromise for determining energy differences and dipole moments. Clearly, the isomers containing the NCN sequence should be prioritized over those with CNN in future observation campaigns.

Jellyfish Venom Peptides Targeting Human Potassium Channels Identified through Ligand Screening: Morphometric and Molecular Identification of the Species and Antibiotic Potential.

The relative lack of marine venom could be attributed to the difficulty in dealing with venomous marine animals. Moreover, the venom of marine animals consists of various bioactive molecules, many of which are proteins with unique properties. In this study, we investigated the potential toxic proteins of jellyfish collected for ligand screening to understand the mechanism of the toxic effects of jellyfish. Since taxonomic identification is problematic due to the lack of proper keys, we conducted morphological and molecular mitochondrial DNA sequencing from COI and ITS regions. The venom extract from nematocysts found along the bell margins was used for protein characterization using SDS-gel electrophoresis and nano-liquid chromatography-tandem mass spectrometry. Ligand screening for the most potent toxin and antibacterial and cytotoxicity assays were carried out. The phylogenetic tree showed distinct clustering from other Catostylus sp. The proteomic analysis revealed venom with many bioactive proteins. Only 13 venom proteins were identified with molecular weights ranging from 4318 to 184,923 Da, exhibiting the venom's complexity. The overall toxin protein composition of Catostylus sp. venom was dominated by potassium channel toxin alpha-KTx. Molecular docking of toxin alpha-KTx 1.13 revealed high specificity towards the human voltage-gated potassium channel Kv3 with a high fitness score and a minimum energy barrier of -17.9 kcal/mol. Disc diffusion and cytotoxicity assays revealed potent antibacterial activity against Klebsiella pneumoniae with no cytotoxicity. Further studies on detailed characterization and therapeutic potentials are warranted.

Study on the spectral characteristics and chemical structure of Taixi Anthracite

Taixi anthracite is a rare form of coal in both China and the world, characterized by low ash, sulfur, phosphorus, high carbon content, conductivity, and calorific value. Our team employed a solid-phase microwave method [1] to graphitize Taixi anthracite and graft it with natural rubber to create a composite with outstanding properties. However, since the molecular structure of Taixi anthracite was unknown, establishing a molecular model for the reaction becomes crucial for the functionalization of anthracite. In this study, By combining elemental analysis, nuclear magnetic resonance carbon spectroscopy, Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy, the molecular carbon content of Taixi anthracite is 89 %, the XBP value is 0.37, and the chemical formula of the lowest relative molecular weight of Taixi anthracite is C181H77O4NS0.1. The results of computer simulation show that Taixi anthracite is assembled into coal macromolecular structure by 10 molecular structure units of 5 kinds of coal according to 2:1:2:2:3 ratio, and the geometric optimization, annealing simulation and inverse verification are carried out. The aggregation model is established by using X-ray diffraction data and computer simulation techniques.we innovatively constructed five groups of macromolecular structure units of Taixi anthracite to characterize the results and simulate the minimum energy configuration of single chains and aggregate states. This research provides a molecular-level theoretical basis for the functionalization of Taixi anthracite.

Cosmology in R2-gravity: Effects of a higher derivative scalar condensate background

A well known extension of Einstein's General Relativity is the addition of an R2-term, which is free of ghost excitations and in the linearized framework, reduces to the conventional spin-2 graviton and an additional higher derivative scalar. According to Chakraborty and Ghosh (2022), the above scalar sector can sustain a Time Crystal-like minimum energy state, with non-trivial time dependence. Exploiting previous result that the scalar can sustain modes with periodic time dependence in its lowest energy, we consider this condensate as a source and study the Friedmann-Lemaître-Robertson-Walker (FLRW) cosmology in this background. The effect of the R2-term is interpreted as a back reaction. A remarkable consequence of the condensate is that, irrespective of open or close geometry of the Universe, for an appropriate choice of parameter window, the condensate can induce a decelerating phase before the accelerated expansion starts and again, in some cases, it can help to avoid the singularity in the deceleration parameter (that is present in conventional FLRW Cosmology).

Transferable, Living Data Sets for Predicting Global Minimum Energy Nanocluster Geometries.

Modeling of nanocluster geometries is essential for studying the dependence of catalytic activity on the available active sites. In heterogeneous catalysis, the interfacial interaction of the support with the metal can result in modification of the structural and electronic properties of the clusters. To tackle the study of a diverse array of cluster shapes, data-driven methodologies are essential to circumvent prohibitive computational costs. At their core, these methods require large data sets in order to achieve the necessary accuracy to drive structural exploration. Given the similarity in binding character of the transition metals, cluster shapes encountered for various systems show a large amount of overlap. This overlap has been utilized to construct a living data set which may be carried over across multiple studies. Iterative refinement of this data set provides a low-cost pathway for initialization of cluster studies. It is shown that utilization of transferable structural information can reduce model construction costs by more than 90%. The benefits of this approach are particularly notable for alloy systems, which possess significantly larger configurational spaces compared to the pure-phase counterparts.

Elementary Observations: Building Blocks of Physical Information Gain.

In this paper, we are concerned with the process of experimental information gain. Building on previous work, we show that this is a discontinuous process in which the initiating quantum-mechanical matter-instrument interactions are being turned into macroscopically observable events (EOs). In the course of time, such EOs evolve into spatio-temporal patterns of EOs, which allow conceivable alternatives of physical explanation to be distinguished. Focusing on the specific case of photon detection, we show that during their lifetimes, EOs proceed through the four phases of initiation, detection, erasure and reset. Once generated, the observational value of EOs can be measured in units of the Planck quantum of physical action h=4.136×10-15eVs. Once terminated, each unit of entropy of size kB=8.617×10-5eV/K, which had been created in the instrument during the observational phase, needs to be removed from the instrument to ready it for a new round of photon detection. This withdrawal of entropy takes place at an energetic cost of at least two units of the Landauer minimum energy bound of ELa=ln⁡2kBTD for each unit of entropy of size kB.

Nickel phosphorous trisulfide: A ternary 2D material with an ultra-low coefficient of friction

Ultra-low friction is crucial for the anti-friction, anti-wear, and long-life operation of nanodevices. However, very few two-dimensional materials can achieve ultra-low friction, and they have some limitations in their applications. Therefore, exploring novel materials with ultra-low friction properties is greatly significant. The emergence of ternary two-dimensional materials has opened new opportunities for nanoscale ultra-low friction. This study introduced nickel phosphorous trisulfide (NiPS3, referred to as NPS), a novel two-dimensional ternary material capable of achieving ultralow friction in a vacuum, into the large nanotribology family. Large-size and high-quality NPS crystals with up to 14 mm × 6 mm × 0.3 mm dimensions were grown using the chemical vapor transport method. The NPS nanosheets were obtained using mechanical exfoliation. The dependence of the NPS nanotribology on layer, velocity, and angle was systematically investigated using lateral force microscopy. Interestingly, the coefficient of friction (COF) of NPS with multilayers was decreased to about 0.0045 under 0.005 Pa vacuum condition (with load up to 767.8 nN), achieving the ultra-low friction state. The analysis of the frictional dissipation energy and adhesive forces showed that NPS with multilayers had minimum frictional dissipation energy and adhesive forces since the interlayer interactions were weak and the meniscus force was excluded under vacuum conditions. This study on the nanoscale friction of a ternary two-dimensional material lays a foundation for exploring the nanoscale friction and friction origin of other two-dimensional materials in the future.

Fe‐Based Materials for Electrocatalytic Water Splitting: A Mini Review

AbstractIn the last few years, the development of effective electrocatalysts hold fascinating importance towards scalable green hydrogen (H2) and oxygen (O2) production has become an appealing area of research. A good number of iron‐based catalysts have been designed and synthesized which can mediate water splitting under mild conditions with minimum energy requirements. In this review, recent progress on iron‐based electrocatalysts focusing on Oxygen Evolution Reaction (OER), Hydrogen Evolution Reaction (HER), and Overall Water Splitting (OWS) are summarized. Tactical designing, targeted synthesis with electronic tuning, efficiency as well as durability are discussed here. The review is comprehensive and our target is to promote the development of highly efficient economical catalysts, to make their way from the laboratory to market by replacing noble metal‐based electrocatalysts.

Ultra-low power carbon nanotube/porphyrin synaptic arrays for persistent photoconductivity and neuromorphic computing

Developing devices with a wide-temperature range persistent photoconductivity (PPC) and ultra-low power consumption remains a significant challenge for optical synaptic devices used in neuromorphic computing. By harnessing the PPC properties in materials, it can achieve optical storage and neuromorphic computing, surpassing the von Neuman architecture-based systems. However, previous research implemented PPC required additional gate voltages and low temperatures, which need additional energy consumption and PPC cannot be achieved across a wide temperature range. Here, we fabricated a simple heterojunctions using zinc(II)-meso-tetraphenyl porphyrin (ZnTPP) and single-walled carbon nanotubes (SWCNTs). By leveraging the strong binding energy at the heterojunction interface and the unique band structure, the heterojunction achieved PPC over an exceptionally wide temperature range (77 K-400 K). Remarkably, it demonstrated nonvolatile storage for up to 2×104 s, without additional gate voltage. The minimum energy consumption for each synaptic event is as low as 6.5 aJ. Furthermore, we successfully demonstrate the feasibility to manufacture a flexible wafer-scale array utilizing this heterojunction. We applied it to autonomous driving under extreme temperatures and achieved as a high impressive accuracy rate as 94.5%. This tunable and stable wide-temperature PPC capability holds promise for ultra-low-power neuromorphic computing.

Theoretical study of the substituent effects on the ESIPT mechanism of salicylideneaniline and the TICT photochemistry reactions.

The study of salicylideneaniline (SA) and its derivatives is critical due to their special photophysical properties and environmental sensitivity. In this work, the density time-dependent functional theory (TDDFT) and complete-active-space self-consistent-field (CASSCF) methods were carried out to calculate the substituent effect on excited-state properties and dynamics of SA derivatives. We found the para-substitution triggers the excited-state intramolecular proton transfer (ESIPT) reaction, exhibiting the dual-fluorescent phenomena. However, the meta- and ortho-substitutions impel the non-radiative transition process along the minimum energy conical intersection (MECI), forming the twisted intramolecular charge transfer (TICT) state to prevent ESIPT. This investigation of substituent effects on the photochemical processes and photophysical properties will provide the benchmarks for the design of fluorescent materials.

Collision-Free Trajectory Planning Optimization Algorithms for Two-Arm Cascade Combination System

As a kind of space robot, the two-arm cascade combination system (TACCS) has been applied to perform auxiliary operations at different locations outside space cabins. The motion coupling relation of two arms and complex surrounding obstacles make the collision-free trajectory planning optimization of TACCS more difficult, which has become an urgent problem to be solved. For the above problem, this paper proposed collision-free and time–energy–minimum trajectory planning optimization algorithms, considering the motion coupling of two arms. In this method, the screw-based inverse kinematics (IK) model of TACCS is established to provide the basis for the motion planning in joint space by decoupling the whole IK problem into two IK sub-problems of two arms; the minimum distance calculation model is established based on the hybrid geometric enveloping way and basic distance functions, which can provide the efficient and accurate data basis for the obstacle-avoidance constraint condition of the trajectory optimization. Moreover, the single and bi-layer optimization algorithms are presented by taking motion time and energy consumption as objectives and considering obstacle-avoidance and kinematics constraints. Finally, through example cases, the results indicate that the bi-layer optimization has higher convergence efficiency under the premise of ensuring the optimization effect by separating variables and constraint terms. This work can provide theoretical and methodological support for the efficient and intelligent applications of TACCS in the space arena.

Accurate abinitio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction.

The gas-phase reaction Cl + NH3 → HCl + NH2 is a prototypical hydrogen abstraction reaction, whose minimum energy path involves several intermediate complexes. In this work, a full-dimensional, spin-orbit corrected potential energy surface (SOC PES) is constructed for the ground electronic state of the Cl + NH3 reaction. About 52 000 energy points are sampled and calculated at the UCCSD(T)-F12a/aug-cc-pVTZ level, in which the data points located in the entrance channel are spin-orbit corrected. The spin-orbit corrections are predicted by a fitted three-dimensional energy surface from about 7520 energy points in the entrance channel at the level of CASSCF (15e, 11o)/aug-cc-pVTZ. The fundamental-invariant neural network method is utilized to fit the SOC PES, resulting in a total root mean square error of 0.12kcal mol-1. The calculated thermal rate constants of the Cl + NH3 → HCl + NH2 reaction on the SOC PES with the soft-zero-point energy constraint agree reasonably well with the available experimental values.

A single-coil-driven tristable electromagnetic mini valve with multiple working states

Electromagnetic mini valves have attracted great interest in medical devices for their excellent performance and high integration. In state-of-the-art research, most mini valves have only two working states, while certain ones featuring three to four working states necessitate multiple driving sources. To solve these problems, a novel tristable electromagnetic mini valve with three stable working states achieved by a single coil was proposed. The actuation mechanism of this mini valve mainly comprises a cylindrical magnet (CM) and a ring magnet (RM) coaxially arranged. In the absence of current through the coil, the stability of the magnets is upheld by their mutual repulsion and the attraction of the iron core. Upon modifying both the magnitude and orientation of the current, one of the magnets traverses from one terminus to another each time. The two magnets are either stationary at the start point or the endpoint. Thereby, four position relationships are formed, three of which are stable. The minimum response time and energy consumption are 3.75 ms and 0.013 J, respectively. The working pressure of the valve ranges from 0 to 200 kPa. The maximum flow rate and back pressure reach 10.5 L/min and 180 kPa, respectively. A tristable design contributes to lower energy consumption, and the three-working-state function actuated by a single coil facilitates a diminution in the size of the mini valve. Consequently, a diminished quantity of valves is realized for multiple degree-of-freedom pneumatic actuator control, which promotes the miniaturization of the whole system. The dimensions and performance of the proposed mini valve substantiate its potential in pneumatic medical devices.

A computational DFT study of Imidazolium based Ionic liquids: binding energy calculation with different anions using Solvation Model

Basic knowledge of chemical events in the gaseous or liquid phase, as well as on surfaces, is required to determine the macroscopic process. The structure of ionic liquids were investigated using quantum chemistry. Cation and anion can bond together, according to the findings. Their binding and interaction energies reveal that they are produced by hydrogen bonds. The mechanism of a room temperature ionic liquid, such as [BMIM][Cl] (1-butyl-3-Methylimidazolium chloride) monomer, was studied using Density functional theory (DFT) computations using the modern continum solvation model (IEFPCM-SMD). Ionic liquid [IL] contains both anions and cations, allowing for greater intermolecular interactions. By analyzing the relative minimum energy of [BMIM][Cl] in the presence and absence of water, we were able to establish the minimum energy structures and probable Cl anion binding sites in [BMIM][Cl] ionic liquid. We have found that all 1-butyl-3-methylimidazolium halide ILs investigated had trans conformations due to the butyl group’s dihedral angles. GUB JOURNAL OF SCIENCE AND ENGINEERING, Vol 9(1), 2022 P 66-70

Study of Band Gap Reduction and Enhanced light Absorption in DSSC’s using N-TiO2 and Azo Dye Composites

This research delves into enhancing Dye-Sensitized Solar Cells (DSSCs) using Nitrogen added Titanium Dioxide (N-TiO2) nanoparticles. Nitrogen is employed to reduce TiO2's band gap, thereby enhancing its light absorption capabilities. Azo dyes namely VC, RP and RM are chosen as sensitizers due to their efficient light absorption properties. UV-spectrophotometer analysis reveals superior absorption and a lower band gap in N-added TiO2 compared to pure TiO2. Additionally composites of pure TiO2, N-added TiO2 with azo dyes taken in various proportion are explored. Energy band gap of each is calculated using UV- spectrophotometer analysis. Composites made using 8% N and TiO2 with azo dyes VC and RP taken in equal ratio showed the maximum absorption for a range of frequencies from 300nm to 900nm and thus leading to the minimum energy band gap.

Balancing the Energy Efficiency Benefits of Glazed Surfaces: A Case Study

Daylighting design is not only dimensioning glazed surfaces to provide sufficient natural light to an occupied space but also a method of analyzing how this can be achieved without unwanted effects, such as gains and losses of heat, glare, and variations in daylighting intensity at various indoor distances and levels. The case study presented in this paper highlights the energy consumed due to a group of windows with a large glazed area in an existing building located in a temperate continental climate area. The energy consumption results from supplementary artificial lighting required to maintain adequate illumination for indoor activities and to counterbalance heat loss during colder periods are evaluated. The analysis performed by modifying the glazed surface led to the identification of an optimum value of window dimensions for minimum energy consumption. The results of the case study highlight the fact that the evolution of the total energy consumption, evaluated as the sum of the energy consumption due to additional heating/cooling and the artificial lighting required to compensate for the reduction in natural light, is strongly influenced by the dimensions of the glazed surfaces, as well as the minimum level of lighting imposed by the regime of activities carried out in the building. Thus, the outcomes obtained in the research show that at lighting values below 500 lx, the total energy consumption is directly proportional to the glazed surface. From values of 500 lx for the illuminance level, the total energy consumption drops from 2730 kWh/year for a window height of 230 cm to 2399 kWh/year for a height of 110 cm, after which it starts to rise again, reaching a value of 2786 kWh/year for a height of 30 cm. This phenomenon is also found at values higher than 500 lx; accordingly, for an imposed lighting of 1000 lx, the minimum total consumption is identified at a window height of 150 cm. The case study presented in this paper clearly highlights a complex relationship between the height of the glazed surface and the energy consumption required to compensate for heating or cooling and the reduction in natural lighting. Lower window heights reduce heat loss or gain but also correspondingly increase the energy consumption of artificial lighting.

Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes.

Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car-Parrinello molecular dynamics simulations to establish an accurate modeling of Na+ and Cl- permeation through hydrogen passivated nanopores in graphene and h-BN membranes. We demonstrate that ion separation works well for the h-BN system by imposing a barrier of 0.13 eV and 0.24 eV for Na+ and Cl- permeation, respectively. In contrast, for permeation of the graphene nanopore, the Cl- ion faces a minimum of energy of 0.68 eV in the nanopore plane and is prone toward blockade of the nanopore, while the Na+ ion experiences a slight minimum of 0.03 eV. Overall, the desalination performance of h-BN nanopores surpasses that of their graphene counterparts.

Task offloading framework to meet resiliency demand in mobile edge computing system

With the development of 5 G mobile users are increasing massively. Some mobile applications like healthcare are latency-critical and requires real-time data processing. A preference-based task offloading framework in mobile edge computing with a device-to-device offloading (MECD2D) system has been proposed to fulfill the latency demands of such applications for minimum energy consumption ensuring resiliency. The problem is formulated as a constraint-based non-linear optimization problem which is complex. The resources are allocated in two steps. In the first step, resources are allocated based on latency demand to ensure resiliency. In the second step, allocated resources are optimized using a non-cooperative mean field game for dynamic system. To ensure the performance of the system for dynamic network, the results are executed on a real-time Shanghai dataset. The computational results indicate that the proposed algorithm performs better in terms of energy consumption. Other parameters such as throughput, network utilization and task computation are also analysed. The results are verified by performing the proposed algorithm with existing Q learning and mean-field game algorithms. The results performed on the dataset indicate an improvement in energy consumption by 5–10 %, and 10–50 % as compared to Q learning and mean-field game respectively.

Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective.

The debate over whether kinetic energy (KE) or potential energy (PE) are the fundamental energy components that contribute to forming covalent bonds has been enduring and stimulating over time. However, the supremacy of these energy components in reactions where multiple bonds are simultaneously formed or broken has yet to be explored. In this study, we use the reaction electronic flux (REF), an effective tool for investigating changes in driving electronic activity when bond formation or dissociation occurs in a chemical reaction, to examine the fluctuations in the KE and PE in a multi-bond reaction. To that end, the activation of CO by low-valent group 14 catalysts through a concerted -bond metathesis mechanism is analyzed. The findings of this preliminary study suggest that the REF can be utilized as a tool to rationalize alterations in the KE and PE in a multi-bond reaction. Specifically, analyses across the reaction coordinate reveal that changes in the KE and PE precede activation in the REF, stimulating the electronic activity where bond formation or dissociation processes dominate. The activation of CO by the low-valent LEH catalysts (L = N,N'-bis(2,6-diisopropyl phenyl)- -diketiminate; E = Si, Ge, Sn, and Pb) was studied along the reaction coordinate at the M06-2X/6-31G(d,p)-LANL2DZ(E) level of theory. The respective minimum energy path calculations were obtained using the intrinsic reaction coordinate (IRC) procedure. The reaction electronic flux (REF) was calculated through the computation of the electronic chemical potential using the frontier molecular orbital approximation. Mayer bond orders along the reaction coordinate have been determined using the NBO 3.1 program in Gaussian16. Most of the reaction coordinate quantities reported in this study (REF, KE, PE, among others) have been determined using the Kudi program and custom Python scripts.

Performance Optimization and Simulation Test of No-Tillage Corn Precision Planter Based on Discrete Element Method (DEM)

In order to test the influence of the structural design of a no-tillage corn precision planter on vibration stability performance, a vibration model was constructed with the help of MATLAB/Simulink, and it was concluded that the vibration response curve of the no-tillage corn precision planter was relatively smooth. Based on the theory of the discrete element method (DEM), taking the planting apparatus of the no-tillage corn precision planter as the research object, firstly, a DEM single-factor test was carried out to investigate the effects of the slot inclination angle, number of slots, and rotational speed of the planter plate on the disturbance performance. Then, a three-factor, three-level orthogonal test was conducted with the maximum amount of seed discharging, the minimum average speed, and the minimum average kinetic energy as the final optimization objectives, and the qualified rate of seed discharging and the leakage rate as the evaluation indexes. The results show that the larger the inclination angle, the higher the number of slots, and the faster the rotational speed, the more violent the particle disturbance. At the same time, when the slot inclination angle of the planter plate is 60°, the number of slots is 20, and the rotational speed is 55 rpm, the seed discharge efficiency is the highest, at this time, the seed discharge qualification rate of maize particles is 95%, and the leakage rate is 3%; the results of this test can provide technical support for the research of the same kind of precision sowing equipment in the future.