Uncooperative Effect of Hydrogen Bond on Water Dimer

The water dimer demonstrates a completely different protype in water systems,it prefers not forming larger clusters instead existing in vapor phase stably,which contracts the viewpoint of the cooperative effect of hydrogen bond(O-H…O).It is well accepted that the cooperative effect is beneficial to forming more hydrogen bonds(O-H…O),leading to stronger H-bond(H…O) and increase in the O-H bond length with contraction of intermolecular distance.Herein,the high-precision ab initio methods of calculations applied on water dimer shows that the O-H bond length decreases and H-bond(H…O) becomes weaker with decreasing H-bond length and O…O distance,which can be considered as the uncooperative effect of hydrogen bond(O-H…O).It is ascribed to the exchange repulsion of electrons,which results in decrease of the O-H bond length and prevents the decrease in the O…O distance connected with the increasing scale of water clusters.Our findings highlight the uncooperative effect of hydrogen bond attributed to exchange repulsion of electrons as the mechanism for stabilizing water dimer in vapor phase,and open a new perspective for studies of hydrogen-bonded systems.     

邻二氮杂苯-水复合物氢键相互作用的理论研究

用密度泛函理论B3LYP方法和MP2方法分别对邻二氮杂苯与水形成1∶1和1∶2复合物的基态氢键结构与相互作用能进行了理论计算,结果表明复合物之间存在较强的氢键N…H-O相互作用,在复合物中,水的H-O对称伸缩振动频率明显红移.同时,使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的第一1(n,π)和1(π,π)激发态的垂直激发能.     

水中振动能量的分子间转移

生命体通过接受光辐射可以获得所需的能量.光合作用将空气中的CO2和土壤中的NH+4结合成有机碳水化合物,从而促进了植物的生长.用红外线治疗仪照射人体的局部,可以增强微循环,从而起到舒筋活血的作用--光辐射通过耗散弛豫转化成热能, 并散布到周围的人体组织中.紫外光的光子能量很大,它足以将各种物质的电子激发到较高能态,从而可能造成生命体的损伤.     

Modeling and Simulation of an Energy Integrated Distillation Column in a Bond Graph Approach

The bond graph methodology for modelling an integrated energy distillation column is applied in this paper. The distillation column is built by five trays for a binary mixture. However, due to its modular construction in a bond graph, the number of trays can be increased. In order to link the analysis tools of systems modeled in the bond graph to the mathematical model given to a distillation column, a junction structure of the proposed bond graph is presented. Hence, this junction structure is a way to obtain the state space representation of the modeled column in bond graphs. Likewise, it is well known that distillation columns determine a class of nonlinear systems, so throughout this paper, these systems in a bond graph approach can be analyzed. In order to learn the behavior of the distillation column in the physical domain, simulation results using 20-Sim software are shown. In addition, with the simulation of two case studies consisting of two mixtures with different relative volatilities, the versatility of the column model in a bond graph is presented. In both cases, the increase in the feed flow, the mole fraction of the light component in the feed or the distillate reflux that enriches the concentration of light in the column determine an increase in the mole fraction of light in the distillate and in the bottom reflow. Further, the control design for a distillation column in the physical domain can be extended.     

硝酸丙酯键离解能和热解机理的密度泛函理论研究

 采用B3LYP方法、在6-31G*基组水平上,优化了硝酸丙酯单体的平衡几何构型,计算了分子中各键的离解能。结果表明该分子中最弱的键为O—NO₂键,次弱键为C—O键。同时研究了热解机理,探索性的预测了断裂O—NO₂键及C—O键后的产物,并采用从头算法、半经验方法和密度泛函理论分别计算了硝酸丙酯的生成热,由半经验方法中的PM3得到的数值和实验结果符合较好。     

Influence on the Energy of the Covalent Bond of the Isotopic Composition of its Nuclei

Russian Physics Journal - Based on the classical quantum-mechanical approach, the physical mechanism of isotope fractionation is proposed associated with the predominance of a certain number of...     

Bound Energy of Water in Hard Dental Tissues

Abstract

Enamel and dentin are composed, respectively, of 3 wt% and 10 wt% of water, which exhibits different features in the tissues: loosely and tightly bound water. The objective of this study is to clarify by infrared spectroscopy, the different features of the water in heated (100–1000°C) hard dental tissues (enamel and dentin). The water band between 3800 cm^?1 and 2500 cm^?1 was analyzed by infrared spectroscopy. The area dependence of the water band with temperature was compared with the Arrhenius equation in two regions (100–400°C and 700–1000°C). The activation energy was determined for these two regions, and similar values were observed for both tissues. For enamel we obtain ?4.1±0.2 kJ/mol at 100–400 °C and ?63±9 kJ/mol at 700–1000°C; for dentin ?4.1±0.2 kJ/mol at 100–400°C and ?60±11 kJ/mol at 700–1000°C. The water loss changes the color of the tissues, hydroxyapatite crystallographic parameters, and produce ESR signals. These changes were discussed and compared with the results observed in this work and after laser irradiation. We conclude that these two activation energies could be assigned to the adsorbed (loosely bound) and trapped (tightly bound) water.     

低能电子在水介质中的输运过程

考虑到低能电子(能量下限为1eV)在水中输运时的电离,激发,俘获以及超激发引起的自电离等非弹性散射机制,并且考虑到OH⁺,H⁺等自由基的产生和分布,运用Monte Carlo方法模拟了电子在水中输运的径迹结构,揭示了电子在低能情况下输运时单条轨道的空间分布结构特点(云团,团点和短径迹等空间分布实体)和包含在大量轨道中的径迹结构的统计性质,并通过对比截止能量取30和1eV两种情况,分析了30eV以下的低能电子的作用.     

太阳能光伏热水系统的能量梯级利用

为了实现太阳能光伏发电系统中用于冷却太阳能电池的低品位热能利用,本文提出了太阳能光伏热水系统。通过对单体光伏光热系统(PV/T)的实验研究表明,在单体PV/T放置角度为30°,流量为200 L/h时,集热效率可达到最大值65.6%,系统的平均发电效率为14.3%,瞬时综合效率最大为83%,达到了能量的梯级利用。     

水在氢气、氧气转变时的自由能的变化及水的汽化潜热分析

水和氢气、氧气在同等条件下(一个大气压,温度为25度)互相转变时自由能是相同的;同等条件下水变水蒸气时的汽化潜热和水蒸气变为水时的凝结热是相同的。利用一个刚性的绝热的容器,在海拔零米处电解水,利用氢气和氧气的混合密度小于空气密度的特点,携带一定质量的物体到数千米的高空。点燃混合气体,生成高温水蒸气。通过这个过程分析,将发现两部分能量多出。     

Stickiness of the Hydrogen Bond

The dielectric response of bulk water follows laws of continuum electrostatics, a scheme often extrapolated without justification to treat confined interfacial water, where the Debye polarization ansatz breaks down and discrete effects matter. Reconciling the discrete behavior with the continuum equations requires a conceptual leap, all the more so when assessing the electrostatic impact of exclusion of individual water molecules. This work takes up the challenge and identifies the nanoscale stickiness of a preformed water‐embedded hydrogen bond as phenomena not encompassed by continuum laws but quantitatively predictable when adopting a nanoscale theory of dielectric response holding down to molecular dimensions. Nanoscale stickiness is known to drive basic cellular events and has been measured using a molecular force probe but its physical underpinnings and computation have been lacking so far. The findings reported may impact molecular design in bio‐nanotechnology and shed light on standing challenges in biophysics, especially on the protein folding problem, where organized compaction of the protein chain following nucleating intramolecular hydrogen bonding demands explanation.     

Rotational Spectrum, Dynamics, and Bond Energy of the Oxirane···Krypton van der Waals Complex

From the free jet millimeter-wave spectra of four isotopomers of the weakly bonded oxirane···Kr complex, information on the equilibrium conformation, dynamics, and dissociation energy has been deduced. A C_s symmetry is found for the complex, with Kr lying in the σ_v plane of symmetry of oxirane. The equilibrium distance of Kr with respect to the center of mass of bare oxirane is 3.67 Å, with Kr tilted 13.6° from the perpendicular to the center of mass of the ring toward the oxygen atom. The dissociation energy is estimated, from the centrifugal distortion constant D_J, to be ca. 3.1 kJ/mol.     

Investigation of the Energy Loss of Muon Bundles in the Cherenkov Water Calorimeter

Investigations of the energy loss of muon bundles are being conducted at the Experimental complex NEVOD. Such investigations are directed to detailed study of “muon puzzle” (the excess of multi-muon events observed in several cosmic ray experiments at ultra-high energies). Results of measurements of the muon bundle energy deposit during a long period of observations in primary cosmic ray energy range 10–1000 PeV have been obtained and have been compared with simulations performed on the basis of the CORSIKA code.     

Bond percolation in films

Bond percolation in films with simple cubic structure is considered. It is assumed that the probability of a bond being present between nearest-neighbor sites depends on the distances to surfaces. Based on the relation between the Potts model and the bond percolation model, and using the mean-field approximation, the phase diagram and profiles of the percolation probability have been obtained.     

Spectroscopic Studies of the Hydrogen Bond

Abstract

Since the publication of the proceedings of the Ljubljana symposium on hydrogen bonding by Hadzi [1] and the excellent book on the hydrogen bond by Pimentel and McClellan [2], a very large number of publications on the spectroscopic studies of hydrogen bonding have appeared in the literature. The present authors prepared a review on hydrogen bonding covering the period 1958–1963 for limited circulation [3]. In view of the very enthusiastic reception for this review by a number of workers and also the vast amount of published information on the subject after 1963, it was considered valuable to present an up-to-date review on the subject. The present review covers the period from 1958 to 1967 and embodies most of the studies on the hydrogen bond employing spectroscopic methods. The review does not include studies on crystals and macromolecules; hydrogen bonding in crystals has been recently reviewed by Hamilton and Ibers [4]. Electronic theories of the hydrogen bond have been reviewed by Bratoz [5]. Even though we have attempted to write a comprehensive review to include most of the published work on spectroscopic studies, it is possible that we have missed some of the papers in this field; we apologize for such oversights and omissions which become unavoidable in such an undertaking.     

Bond dynamics in arbitrary lattices

We treat the quantum mechanics/dynamics of lattices in arbitrary dimensions, with arbitrary topology - whether crystalline or amorphous - whether elastic or inelastic. The method is a generalization of a transformation which has been successful for one- or two-dimensional structures, from site to bond coordinates. Our formulation clarifies the role of defects in melting phenomena.