双酚A(bisphenol A,BPA)是一种内分泌干扰物,会对机体多方面产生不良影响,包括生殖系统、神经系统、胚胎发育等.因此,在水环境中如何检测和去除BPA显得尤为重要.实验研究表明,氧化石墨烯(graphene oxide,GO)对BPA具有优异的吸附去除性能...双酚A(bisphenol A,BPA)是一种内分泌干扰物,会对机体多方面产生不良影响,包括生殖系统、神经系统、胚胎发育等.因此,在水环境中如何检测和去除BPA显得尤为重要.实验研究表明,氧化石墨烯(graphene oxide,GO)对BPA具有优异的吸附去除性能,但在分子层面的吸附机制尚不清楚.分子动力学模拟,能提供BPA在GO表面的动态吸附过程以及吸附构象等详细信息,可以弥补实验的不足.本文利用GROMACS分子动力学模拟软件,系统模拟了BPA在含GO的水溶液中的吸附过程,并计算了吸附自由能.结果显示:所有的BPA均被吸附在GO两侧,通过分析BPA的吸附构象以及与GO的相互作用,发现π-π疏水作用对吸附起主导作用,且显示出很好的稳定性,而静电和氢键作用增加了GO的吸附能力.通过自由能计算,BPA在GO表面的结合能达30 k J/mol,远大于水分子的5 k J/mol.这些结果进一步证实GO对BPA具有很强的吸附能力以及GO作为吸附剂在水溶液中去除BPA的可行性.展开更多
We study a generalized nonlinear Schrdinger equation,and obtain some exact solutions,including domain wall arrays (periodic solutions in terms of elliptic functions),fronts,bright and dark solitons.In certain paramete...We study a generalized nonlinear Schrdinger equation,and obtain some exact solutions,including domain wall arrays (periodic solutions in terms of elliptic functions),fronts,bright and dark solitons.In certain parameter domains,fundamental bright and dark solitons show directionality and hence are chiral,and the propagation direction is determined by the sign of the self-steepening parameter.Moreover,the chirping reversal phenomena of bright and dark solitons are found.展开更多
The coupled nonlinear Schodinger equations (CNLSEs) of two symmetrical optical fibres are nonintegrable, however the transformed CNLSEs have integrability. Integrability of the transformed CNLSEs is proved by the Ha...The coupled nonlinear Schodinger equations (CNLSEs) of two symmetrical optical fibres are nonintegrable, however the transformed CNLSEs have integrability. Integrability of the transformed CNLSEs is proved by the Hamilton dynamics theory and Galilei transform. Making use of a transform for CNLSEs and using the ansatz with Jacobi elliptic function form, this paper obtains the exact optical pulse solutions.展开更多
Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate (SDS). SDS can readily penetrate into the membrane. The insertion of SDS...Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate (SDS). SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lipid tail order, when the fraction of SDS is less than 28%. Through calculating the binding energy, we confirm that the presence of SDS strengthens the interactions among the DPPC lipids, while SDS molecules act as intermedia. Both the strong hydrophilic interactions between sulfate and phosphocholine groups and the hydrophobic interactions between SDS and DPPC hydrocarbon chains contribute to the tight packing and ordered alignment of the lipids. These results are in good agreement with the experimental observations and provide atomic level information that complements the experiments.展开更多
Flipping of water dipoles in carbon nanotubes is of great importance in many physical and biological applications,such as signal amplification,molecular switches and nano-gates.Ahead of these applications,understandin...Flipping of water dipoles in carbon nanotubes is of great importance in many physical and biological applications,such as signal amplification,molecular switches and nano-gates.Ahead of these applications,understanding and inhibiting the non-negligible thermal noise is essential.Here,we use molecular dynamics simulations to show that the flipping frequency of water dipoles increases with the rising temperature,and the thermal noise can be suppressed by imposed charges and external uniform electric fields.Furthermore,the water dipoles flip periodically between two equiprobable and stable states under alternating electric fields.These two stable states may be adopted to store 0 and 1 bits for memory storage or molecular computing.展开更多
We derive analytical bright and dark solitons of the modified nonlinear Schroedinger equations with variable coefficients. Under constraint conditions between system parameters, the optical soliton transmission in the...We derive analytical bright and dark solitons of the modified nonlinear Schroedinger equations with variable coefficients. Under constraint conditions between system parameters, the optical soliton transmission in the dispersiondecreasing fibers can be exactly controlled by proper dispersion management. The analytical description of the interactions between the bright and dark solitons are first obtained.展开更多
文摘双酚A(bisphenol A,BPA)是一种内分泌干扰物,会对机体多方面产生不良影响,包括生殖系统、神经系统、胚胎发育等.因此,在水环境中如何检测和去除BPA显得尤为重要.实验研究表明,氧化石墨烯(graphene oxide,GO)对BPA具有优异的吸附去除性能,但在分子层面的吸附机制尚不清楚.分子动力学模拟,能提供BPA在GO表面的动态吸附过程以及吸附构象等详细信息,可以弥补实验的不足.本文利用GROMACS分子动力学模拟软件,系统模拟了BPA在含GO的水溶液中的吸附过程,并计算了吸附自由能.结果显示:所有的BPA均被吸附在GO两侧,通过分析BPA的吸附构象以及与GO的相互作用,发现π-π疏水作用对吸附起主导作用,且显示出很好的稳定性,而静电和氢键作用增加了GO的吸附能力.通过自由能计算,BPA在GO表面的结合能达30 k J/mol,远大于水分子的5 k J/mol.这些结果进一步证实GO对BPA具有很强的吸附能力以及GO作为吸附剂在水溶液中去除BPA的可行性.
基金supported by the National Natural Science Foundation of China(No.61575178 and No.11574272)the Zhejiang Provincial Natural Science Foundation of China(No.LY16A040014 and LY18A040001)the Scientific Research and Developed Fund of Zhejiang A&F University(No.2015FR022)
基金Supported by the National Natural Science Foundation of China under Grant No.11005092the Program for Innovative Research Team of Young Teachers in Zhejiang A & F University under Grant No.2009RC01the Scientific Research and Developed Fund of Zhejiang A & F University under Grant Nos.2351000928,2009FK42
文摘We study a generalized nonlinear Schrdinger equation,and obtain some exact solutions,including domain wall arrays (periodic solutions in terms of elliptic functions),fronts,bright and dark solitons.In certain parameter domains,fundamental bright and dark solitons show directionality and hence are chiral,and the propagation direction is determined by the sign of the self-steepening parameter.Moreover,the chirping reversal phenomena of bright and dark solitons are found.
文摘The coupled nonlinear Schodinger equations (CNLSEs) of two symmetrical optical fibres are nonintegrable, however the transformed CNLSEs have integrability. Integrability of the transformed CNLSEs is proved by the Hamilton dynamics theory and Galilei transform. Making use of a transform for CNLSEs and using the ansatz with Jacobi elliptic function form, this paper obtains the exact optical pulse solutions.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61575178 and 11574272)Zhejiang Provincial Natural Science Foundation of China(Grant No.LY16A040014)the Scientific Research and Developed Fund of Zhejiang A&F University,China(Grant No.2015FR022)
文摘Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate (SDS). SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lipid tail order, when the fraction of SDS is less than 28%. Through calculating the binding energy, we confirm that the presence of SDS strengthens the interactions among the DPPC lipids, while SDS molecules act as intermedia. Both the strong hydrophilic interactions between sulfate and phosphocholine groups and the hydrophobic interactions between SDS and DPPC hydrocarbon chains contribute to the tight packing and ordered alignment of the lipids. These results are in good agreement with the experimental observations and provide atomic level information that complements the experiments.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11875236,61575178,11574272 and U1832150the Zhejiang Provincial Natural Science Foundation under Grant Nos LY16A040014 and LY18A040001the Zhejiang Provincial Science and Technology Project under Grant No LGN18C200017
文摘Flipping of water dipoles in carbon nanotubes is of great importance in many physical and biological applications,such as signal amplification,molecular switches and nano-gates.Ahead of these applications,understanding and inhibiting the non-negligible thermal noise is essential.Here,we use molecular dynamics simulations to show that the flipping frequency of water dipoles increases with the rising temperature,and the thermal noise can be suppressed by imposed charges and external uniform electric fields.Furthermore,the water dipoles flip periodically between two equiprobable and stable states under alternating electric fields.These two stable states may be adopted to store 0 and 1 bits for memory storage or molecular computing.
基金Project supported by the National Natural Science Foundations of China (Grant No. 11005092)the Program for Innovative Research Team of Young Teachers (Grant No. 2009RC01)the Scientific Research and Developed Fund of Zhejiang Agricultural and Forestry University (Grant No. 2009FK42).
文摘We derive analytical bright and dark solitons of the modified nonlinear Schroedinger equations with variable coefficients. Under constraint conditions between system parameters, the optical soliton transmission in the dispersiondecreasing fibers can be exactly controlled by proper dispersion management. The analytical description of the interactions between the bright and dark solitons are first obtained.