Elastic behavior of non-Gaussian polymethylene chains

In this paper, elastic behaviors of non-Gaussian polymethylene (PM) chains with chain length N=100 are investigated by rotational isomeric state model. Here the tetrahedral lattice of PM chain and the non-local interaction of Sutherland potential are adopted. In the metropolis movement of PM chain, a four-bond movement model is used. The average energy and average Helmholtz free energy with various elongation ratios λ are calculated by Monte Carlo simulation method. The average energy increases with elongation ratio λ and the average Helmholtz free energy decreases with elongation ratio λ. The elastic force f and the energy contribution to elastic force f_u can be obtained from f=∂〈A〉/∂r and f=∂〈U〉/∂r. We find that the elastic force f increases with elongation ratio λ and the energy contribution f_u decreases with elongation ratio λ, and f_u is less than zero. The ratio f_u/f is close to −0.21 for λ?1.25, and −0.04 to −0.35 for λ>1.25 at T=364 K. In our calculation, the rubber elasticity may be discussed in terms of the chemical structure of polymer chains.     

ELASTIC BEHAVIOR OF PROTEIN-LIKE SINGLE CHAIN

The conformational properties and elastic behaviors of protein-like single chains in the process of tensile elongation were investigated by means of Monte Carlo method. The sequences of protein-like single chains contain two types of residues: hydrophobic (H) and hydrophilic (P). The average conformations and thermodynamics statistical properties of protein-like single chains with various elongation ratio λ were calculated. It was found that the mean-square end-to-end distance r increases with elongation ratio,λ. The tensor eigenvalues ratio of : decreases with elongation ratio λ for short (HP)x protein-like polymers, however, the ratio of : increases with elongation ratioλ,especially for long (H)x sequence. Average energy per bond increases with elongation ratioλ, especially for(H)x protein-like single chains. Helmholtz free energy per bond also increases with elongation ratioλ. Elastic force (f), energy contribution to force (fU) and entropy contribution to force (fs) for different protein-like single chains were also calculated.These investigations may provide some insights into elastic behaviors of proteins.     

RATE OF INTRA-MOLECULAR CONTACT FORMATION IN SHORT TWO-DIMENSIONAL COMPACT POLYMERS CHAINS

It is important to know the rate of intra-molecular contact formation in proteins in order to understand how proteins fold clearly. Here we investigate the rate of intra-molecular contact formation in short two-dimensional compact polymer chains by calculating the probability distribution p(r) of end-to-end distance r using the enumeration calculation method and HP model on two-dimensional square lattice. The probability distribution of end-to-end distance p(r) of short two-dimensional compact polymers chains may consist of two parts, i.e. p(r) = p1(r) p2(r), where p1(r) and p2(r) are different for small r. The rate of contact formation decreases monotonically with the number of bonds N, and the rate approximately conforms to the scaling relation of k(N) ∝ N-α. Here the value of α increases with the contact radius a and it also depends on the percentage of H (hydrophobic) residues in the sequences of compact chains and the energy parameters of εHH, εHP and εPP . Some comparisons of theoretical predictions with experimental results are also made. This investigation may help us to understand the protein folding.     

咖啡酸锗与hsDNA相互作用的光谱和电化学研究

通过测量咖啡酸锗(CAA-Ge)的荧光强度,并比较加入鲱鱼精DNA(hsDNA)后的荧光光谱和吸收光谱,以及循环伏安曲线变化,判断两者的作用方式,得到两者的本征结合常数达到5.23×104L.mol-1,且一个CAA-Ge分子可同时与6个hsDNA碱基对发生作用。并通过改变体系,进一步证明了两者的键合方式为嵌入和静电吸引为主的混合方式。     

Properties of quasi-Boolean function on quasi-Boolean algebra

In this paper, we investigate the following problem: give a quasi-Boolean function Ψ(x ₁, …, x _n ) = (a ∧ C) ∨ (a ₁ ∧ C ₁) ∨ … ∨ (a _p ∧ C _p ), the term (a ∧ C) can be deleted from Ψ(x ₁, …, x _n )? i.e., (a ∧ C) ∨ (a ₁ ∧ C ₁) ∨ … ∨ (a _p ∧ C _p ) = (a ₁ ∧ C ₁) ∨ … ∨ (a _p ∧ C _p )? When a = 1: we divide our discussion into two cases. (1) ?₁(Ψ,C) = ø, C can not be deleted; ?₁(Ψ,C) ≠ ø, if S _i ⁰ ≠ ø (1 ≤ i ≤ q), then C can not be deleted, otherwise C can be deleted. When a = m: we prove the following results: (m∧C)∨(a ₁∧C ₁)∨…∨(a _p ∧C _p ) = (a ₁∧C ₁)∨…∨(a _p ∧C _p ) ? (m ∧ C) ∨ C ₁ ∨ … ∨C _p = C ₁ ∨ … ∨C _p . Two possible cases are listed as follows, (1) ?₂(Ψ,C) = ø, the term (m∧C) can not be deleted; (2) ?₂(Ψ,C) ≠ ø, if (?i ₀) such that \(S'_{i_0 } \) = ø, then (m∧C) can be deleted, otherwise ((m∧C)∨C ₁∨…∨C _q )(v ₁, …, v _n ) = (C ₁ ∨ … ∨ C _q )(v ₁, …, v _n )(?(v ₁, …, v _n ) ∈ L ₃ ⁿ ) ? (C ₁ ^′ ∨ … ∨ C _q ^′ )(u ₁, …, u _q ) = 1(?(u ₁, …, u _q ) ∈ B ₂ ⁿ ).     

Microdomain morphology of cylinder-forming diblock copolymers under spherical shell confinement

The topic of self-assembly of cylinder-forming diblock copolymers(DBCPs) under spherical shell confinement in different surface fields is explored using real-space self-consistent field theory calculations(SCFT).Using this approach we observed various microstructures of cylinder-forming DBCPs at different confinement dimensions and surface fields.From detailed searching for the microdomain morphologies,an obvious conclusion is that the interactions between the confinement surface and the polymers have a great effect on the self-assembly.Most of the microstructures are unique and not reported in bulk or under planar and cylindrical confinements.     

铜离子印迹环氧树脂基整体柱的制备及性能

以铜离子为印迹物,二乙基三胺为固化剂,聚乙二醇(PEG-2000)为致孔剂,按一定比例与环氧树脂混合后在无扰动模式下聚合。反应结束后除去致孔剂和印迹离子成功地得到了一种铜离子印迹的大尺寸环氧树脂基聚合物整体柱。以此作为固相萃取柱,结合原子吸收光谱建立了用于水溶液中铜离子高选择性的富集分离测定方法。详细研究了介质酸度、吸附容量、吸附选择性、分析精密度和准确度等内容,结果满意。     

RATE OF INTRAMOLECULAR CONTACT FORMATION IN PROTEINS

In this paper, we estimate the rate of contact formation between two residues in the interior of the proteins using the Szabo, Schulten, and Schulten formula with the probability distribution P(r) based on 375 proteins from PDB (Protein Data Bank). The probability distribution for residue pair in proteins is different from the Gaussian distribution, especially for short distance between two residues in proteins. The rate of contact formation in the interior of protein is discussed as a function of distance n (=|j-i|) between two residues, and it decreases monotonically with n and follows the scaling relationship of k∞n-γwithγ= 1.43 for the contact radius a= 0.40 nm andγ= 1.05 for a = 0.50 nm. The diffusion coefficient for the relative diffusion of two residues in the interior of proteins is estimated as D = 6.4×10-6 cm2/s, which is close to the result that is found for monomer diffusion.     

SEGMENT DENSITY PROFILES OF COMPACT POLYMER CHAINS CONFINED BETWEEN TWO PARALLEL PLANE WALLS

We use the pruned-enriched Rosenbluth method to investigate systematically the segment density profiles of compact polymer chains confined between two parallel plane walls.The non-adsorption case of adsorption interaction energyε=0 and the weak adsorption case ofε=-1 are considered for the compact polymer chains with different chain lengths N and different separation distances between two walls D.Several special entropy effects on the confined compact polymer chains,such as a damped oscillation in the segment density profile for the large separation distance D,are observed and discussed for different separation distances D in the non-adsorption case.In the weak adsorption case,investigations on the segment density profiles indicate that the competition between the entropy and adsorption effects results in an obvious depletion layer.Moreover,the scaling laws of the damped oscillation period T_d and the depletion layer width L_d are obtained for the confined compact chains.Most of these results are obtained for the first time so far as we know,which are expected to understand the properties of the confined compact polymer chains more completely.     

CONFORMATIONAL PROPERTIES OF STRETCHED POLYETHYLENE CHAIN*

 When polyethylene chains are stretched, the chains are regarded as being confined in an infinite cylinder withdecreasing diameter. The conformational properties of polyethylene chains confined in an infinite cylinder are investigatedby using rotational isomeric state model. Using the average conformational energy and entropy and the average length, wecan determine the elastic force f or the fraction of the energy term to the total forcef_e/f,where f_e=?<∪>/?and f=?/?.Comparisons with experimental data are also made.The results of these microscopic calculations are discussed in therms of the macroscopic phenomena of rubber elasticity.