关于修正的一维分子晶体模型的孤子激发

从立方型相互作用的一维分子晶体模型出发,在加入本征值平方项的近似下,运用能量极小原理和连续化近似,得到了考虑本征值平方项和立方型相互作用后一维分子晶体模型的孤子激发的修正解.在忽略了立方型相互作用和本征值平方项的近似下,孤子激发的修正解回复于通常的极化子解.并计算了孤子激发的峰宽、峰值和电子自陷势阱,分析了本征值平方项和立方型相互作用对孤子激发的峰值、峰宽和电子自陷势阱的影响.     

由供体受体对的发射谱直接拟合计算荧光共振能量转移效率

荧光共振能量转移(FRET)广泛用于研究分子间的距离以及相互作用,但是由于光谱的串扰和荧光强度对浓度依赖的复杂性,很难定量测量FRET效率.本文提出了一种利用供体、受体和供体受体对的发射谱通过计算机拟合计算FRET效率的理论和方法.该方法适用于选择性地激发供体和受体与供体的浓度比已知的情况,因而适合基于绿色荧光蛋白(GFP)供体-受体对.本文利用该方法拟合计算了Cameleon分别在零钙和饱和钙时的FRET效率.     

基于密度泛函理论的叶绿素A性质的研究

在液相环境中,采用密度泛函理论(DFT)、含时密度泛函理论(TD-DFT)、Multiwfn波函数分析软件,在pbepbe/6-311g(d)基组水平上,计算并分析了叶绿素A的结构、紫外光谱和电子—空穴分布,结果表明:pbepbe/6-311g(d)方法是计算叶绿素A紫外吸收光谱更精确的方法;叶绿素A分子的吡咯环与取代基相互作用的过程中,吡咯环Ⅳ受侧链"尾巴"的影响最大;理论计算的紫外光谱与实验数据吻合较好,其中635.71 nm和446.87 nm处的两个吸收峰可认为是叶绿素A的特征吸收峰;侧链或取代基团在叶绿素A激发过程中是给电子体,卟啉"头"既是电子供体,也是电子受体.     

牛血清白蛋白与血卟啉之间的能量转移

首次报导了蛋白质分子对血卟啉衍生物分子之间的荧光敏化现象。通过离体模拟实验,证实了牛血清白蛋白分子(Bovine albumin) (BALB)与血卟啉衍生物分子(HPD)之间存在着能量转移,其中能量供体为BALB,能量受体为(HPD)。估算了其转移效率,讨论了BALB与HFD之间的相互作用类型。     

钛宝石飞秒激光器中孤子分子的内部动态探测

孤子是自然界中一种基本的非线性波动传递形式,孤子间的相互作用能够映射出复杂非线性系统的多体动力学过程,具有重要的基础研究价值.被动锁模激光器是研究孤子相互作用的理想平台.光孤子之间的吸引、排斥作用能够形成孤子分子,而时间拉伸色散傅里叶变换(TS-DFT)技术使得实时探测孤子分子动力学成为可能.基于TS-DFT技术,本文实验研究了钛宝石飞秒激光器产生的孤子分子的内部动态,通过改变抽运功率,分别观察到了间隔为180 fs的稳定的孤子分子和间隔为105 fs的具有微弱相位振荡的孤子分子,后者的振动幅度仅为0.05 rad.实验发现受到环境影响,稳定态的孤子分子还能够转变为相位滑动状态.这些间隔为百飞秒量级的光学孤子分子对于研究孤子的近程非线性相互作用具有突出的意义.     

在三通道α-螺旋蛋白质中传递生物能量的孤子的特性

用庞小峰先生提出的生物能量传递的新理论和 Runge-Kutta数值模拟方法,研究了三通道α-螺旋蛋白质中激发的孤子的动力学特性,求出在0K和300K温度下该孤子稳定地沿蛋白质链传递.由此可见,它能担任在蛋白质分子中传递生物能量的功能.从而再次证实了新理论的可利用性.     

有机共轭高聚物的分子链间耦合局域态

有机共轭高分子中,孤子、极化子及激子都是基本的元激发,对解释有机聚合材料的导电发光特性起着主导作用.孤子、极化子以及激子等在晶格位形上都是各具特征的空间局域状态.本文将讨论在有机共轭高分子中存在着另一种局域态——链间耦合局域态,这种局域态是由于分子链间的相互作用所导致,在相互作用分子链端附近形成势阱,可有效束缚电子和空穴等带电粒子.     

强激光与等离子体相互作用中低频电磁场孤子波的产生及其捕获

用二维粒子模拟程序研究了超短脉冲强激光与等离子体相互作用中局域低频电磁场的产生现象.这种低频电磁场在超短脉冲激光激发尾波场、脉冲后沿产生频率下移的过程中形成.通常它们的振荡频率接近于或低于电子等离子体振荡频率，因而被捕获在等离子体中(即传播速度接近于零).在演化过程中，通常它们以孤子场的形式出现.这种孤子波的形成及其演化与离子运动有极大关系.用相对论强激光脉冲可以产生达到相对论振幅的电磁场孤子波，后者可以把离子加速到非常高的能量.研究还表明，在二维几何位形下，孤子波产生与入射光的偏振态有很大关系.     

非线性光学中的暗孤子分子

孤子分子是当前非线性光学中的重要课题.本文首先研究具有高阶色散和高阶非线性效应非线性光学模型中各种周期波(孤子晶格)的严格解,及各种可能的单孤子解.然后在一个可积的情况下,利用推广的双线性形式,给出多孤子解,并从多孤子解的速度共振条件给出暗孤子分子的严格解析表达式.对于本文给出模型的多暗孤子分子之间,以及孤子分子和通常孤子之间的相互作用都是弹性的.值得指出的是,在不可积的情况下孤子分子也是可以存在的.     

生命体吸收的红外光的非热生物效应的研究

文章扫描了由ATP分子水解释放的生物能量传递的新理论的物理和生物学基础,它的载流子是酰胺键振动量子在与氨基酸残基动相互作用时在非线性作用下自陷而成的孤子,与Davydov孤子相反,这个在生理温度下热稳定的孤子在生物过程中扮演重要角色。利用模型哈密顿量、二次量化法和蛋白质和参数值求出了它的振动能谱,它与红外吸收谱、手指的红外发射谱和激光拉曼谱吻合,从这能中知蛋白质分子能吸收波长为1－3μm和5－7μm的红外光,后者能导致蛋白质分子中的酰胺键的振动,从而促使生物能量沿蛋白质分子传递,使生物组织健康生长,由此也说明红外线的医疗功能,这是红外线的非热生物效应。     

Contact electrification of polymers due to electron transfer among mechano anions,mechano cations and mechano radicals

Many studies have been reported for contact electrification based on the electron transfer from donors to acceptors. However, the chemical structures of donors and acceptors have not been identified. Here we calculated the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels of model structures of mechano anions, mechano cations and mechano radicals which were produced by the heterogeneous and homogeneous scissions of covalent bonds comprising polymer main chain in vacuum at 77 K. We identified the donors are mechano anions(HOMO) and mechano radicals(HOMO), and the acceptors are mechano cations(LUMO) and mechano radicals(LUMO). The contact electrification is due to the electron transfer from the donors to the acceptors during contacting on the friction surface, and produces mosaic nano-scopic domains with opposite sign. The sign of the net charge of polymer was deduced from the number of paths of electron acceptance reaction. The relative sign of charge and position on the triboelectric series were deduced from their chemical structure.     

Theory of bio-energy transport in protein molecules and its experimental evidences as well as applications ( I )

A new theory of bio-energy transport along protein molecules, where energy is released by the hydrolysis of adenosine triphosphate (ATP), has recently been proposed for some physical and biological reasons. In this theory, Davydov’s Hamiltonian and wave function of the systems are simultaneously improved and extended. A new interaction has been added into the original Hamiltonian. The original wave function of the excitation state of single particles has been replaced by a new wave function of the two-quanta quasi-coherent state. In such a case, bio-energy is carried and transported by the new soliton along protein molecular chains. The soliton is formed through the self-trapping of two excitons interacting with amino acid residues. The exciton is generated by the vibration of amide-I (C=O stretching) arising from the energy of the hydrolysis of ATP. The properties of the soliton are extensively studied by analytical methods and its lifetime for a wide range of parameter values relevant to protein molecules is calculated using the nonlinear quantum perturbation theory. The lifetime of the new soliton at the biological temperature of 300 K is large enough and belongs to the order of 10^-10 s or τ/τ₀ ≥ 700. The different properties of the new soliton are further studied. The results show that the new soliton in the new model is a better carrier of bio-energy transport and it can play an important role in biological processes. This model is a candidate of the bio-energy transport mechanism in protein molecules.     

Study of shallow impurity states in compound semiconductors using high resolution photoluminescence spectroscopy

In this paper we review briefly the use of high resolution photoluminescence to study the behavior of shallow impurity states in compound semiconductors. As an illustration we focus our review on GaAs. The binding energies of the ground state and of several low-lying excited states of the impurity centers are determined by studying the radiative transitions associated with excitons bound to neutral donors or acceptors. The difference between the binding energies of different donors in GaAs is rather small. Thus to resolve transitions associated with different chemical donors a magnetic field is used. This has the effect of sharpening the transitions as well as increasing the separation between them. One can identify donors in samples with total impurity concentrations as high as 5X10¹⁵/cm³. The binding energies of different chemical acceptors in GaAs are much higher. Thus the radiative transitions associated with excitons bound to neutral acceptors can be resolved in zero magnetic field. Energy levels of shallow donors and acceptors in GaAs are reviewed.     

Theory of bio-energy transport in protein molecules and its experimental evidences as well as applications (I)

A new theory of bio-energy transport along protein molecules, where energy is released by the hydrolysis of adenosine triphosphate (ATP), has recently been proposed for some physical and biological reasons. In this theory, Davydov’s Hamiltonian and wave function of the systems are simultaneously improved and extended. A new interaction has been added into the original Hamiltonian. The original wave function of the excitation state of single particles has been replaced by a new wave function of the two-quanta quasi-coherent state. In such case, bio-energy is carried and transported by the new soliton along protein molecular chains. The soliton is formed through the self-trapping of two excitons interacting with amino acid residues. The exciton is generated by the vibration of amide-I (C=O stretching) arising from the energy of the hydrolysis of ATP. The properties of the soliton are extensively studied by analytical methods and its lifetime for a wide range of parameter values relevant to protein molecules is calculated using the nonlinear quantum perturbation theory. The life-time of the new soliton at the biological temperature of 300 K is large enough and belongs to the order of 10⁻¹⁰ s or τ/τ ₀ ⩾ 700. The different properties of the new soliton are further studied. The results show that the new soliton in the new model is a better carrier of bio-energy transport and it can play an important role in biological processes. This model is a candidate of the bio-energy transport mechanism in protein molecules.      

“Charge transfer Complexes of Indolyldiene Aniline derivatives with p-benzoquinone derivatives”

Abstract

Charge transfer (CT) complexes of p-benzoquinone derivatives with Indolyldiene aniline derivatives have been prepared and investigated by Elemental analysis, IR, ¹H-NMR and electronic absorption spectroscopy. The spectral changes revealed that acidic acceptors form complexes with π - π? electronic interaction and proton transfer while non-acidic acceptors yield complexes having π - π transition only. The formation of 1:2 (D:A) complexes is also ascertained. The ionization potential and electron affinity are determined from the electronic absorption spectra for both the donors and acceptors respectivily.     

On the possibility of the transformation of a soliton into the bound state of two excitons due to the exciton-photon interaction

This paper is concerned with the study of the probability of the soliton transformation, in the molecular chain, into the bound state of two excitons through the exciton-photon interaction.

It is established that this interaction, in general, is weak. In special cases, if the value of dynamical interaction becomes close to double the value of the resonant interaction between neighbouring molecules, the probability of the soliton transformation can be significant.     

Tailorable acceptor C(60-n)B(n) and donor C(60-m)N(m) pairs for molecular electronics

Our first-principles calculations demonstrate that C(60-n)B(n) and C(60-m)N(m) can be engineered as the acceptors and donors, respectively, needed for molecular electronics by properly controlling the dopant number n and m in C60. We show that acceptor C48B12 and donor C48N12 are promising components for molecular rectifiers, carbon nanotube-based n-p-n (p-n-p) transistors, and p-n junctions.     

Charge self-trapping in two strand biomolecules: Adiabatic polaron approach

We investigate the properties of the excess charge (electron, hole) introduced into a two-strand biomolecule. We consider the possibility that the stable soliton excitation can be formed due to interaction of excess charge with the phonon subsystem. The influence of overlap of the molecular orbitals between adjacent structure elements of the macromolecular chain on the soliton properties is discussed. Special attention is paid to the influence of the overlapping of the molecular orbitals between structure elements placed on the different chains. Using the literature values of the basic energy parameters of the two-chain biomolecular structures, possible types of soliton solutions are discussed.     

Changes of properties of the soliton with temperature under influences of structure disorder in the α-helix protein molecules with three channels

The changes of property of solitons in α-helix protein molecules with three channels under influences of fluctuations of structure parameters and thermal perturbation of medium are extensively investigated using dynamic equations in the improved theory, numerical simulation and Runge-Kutta method. In this investigation the peculiarities of the solitons are given first in the motions of short-time and long-time and its collision features at T = 0 K and biological temperature T = 300 K. This study shows that the solutions of dynamic equations are solitons, which are very stable at T = 0 and 300 K, although its amplitudes and velocity are somewhat decreased relative to that at T = 0 K, the soliton can transport over 1000 amino acid residues, its lifetime is, at least, 120 ps. Subsequently, studies are made of the changes of properties of the soliton with variations of temperature of the medium and fluctuations of structure parameters including mass sequence of amino acid residues and the coupling constant, force constant, dipole–dipole interaction, chain–chain interaction and ground state energy in the α-helix proteins. The investigations indicate that the soliton has high thermal stability and can transport along the molecular chains retaining amplitude, energy and velocity, although the fluctuations of the structure parameters and temperature of the medium increase continually. However, the solitons disperse in larger fluctuations at T = 300 K and higher temperatures than 315 K. Thus it is determined that the critical temperature of the soliton is 315 K. Finally reasons are given for the generation of high thermal stability of the soliton and the correctness of the improved model is demonstrated. It is concluded that the soliton in the improved model is very robust against structure disorder and thermal perturbation of the α-helix protein molecules at 300 K, and is a possible carrier of bio-energy transport, and the improved model is maybe a candidate for the mechanism of this transport.     

Features of Motion of Soliton Transported Bio-energy in Aperiodic α-Helix Protein Molecules with Three Channels

The structure aperiodicities can influence seriously the features of motion of soliton excited in the α-helix protein molecules with three channels. We study the influence of structure aperiodicities on the features of the soliton in the improved model by numerical simulation and Runge-Kulta method. The results obtained show that the new soliton is very robust against the structure aperiodieities including large disorder in the sequence of mass of the amino acids and fluctuations of spring constant, coupling constant, dipole-dipole interactional constant, ground state energy and chain-chain interaction. However, very strong structure aperiodieities can also destroy the stability of the soliton in the α-helix protein molecules.