In this paper, we overview recent advances in high-precision structure calculations of the hydrogen molecular ions （H2＋ and HD＋）, including nonrelativistic energy eigenvalues and relativistic and quantum electrody...In this paper, we overview recent advances in high-precision structure calculations of the hydrogen molecular ions （H2＋ and HD＋）, including nonrelativistic energy eigenvalues and relativistic and quantum electrodynamic corrections. In combination with high-precision measurements, it is feasible to precisely determine a molecular-based value of the proton- to-electron mass ratio. An experimental scheme is presented for measuring the rovibrational transition frequency （v,L） ： （0, 0） → （6,1） in HD＋, which is currently underway at the Wuhan Institute of Physics and Mathematics.展开更多
As an improvement on our previous work [J. Phys. B： At. Mol. Opt. Phys. 45 085101（2012）], an accurate method combining the spheroidal coordinates and B-spline basis is applied to study the ground state 1σg and low...As an improvement on our previous work [J. Phys. B： At. Mol. Opt. Phys. 45 085101（2012）], an accurate method combining the spheroidal coordinates and B-spline basis is applied to study the ground state 1σg and low excited states1σu, 1πg,u, 1δg,u, 2σg of the H＋2in magnetic fields ranging from 10^9Gs（1 Gs = 10^-4T） to 4.414 × 10^13 Gs. Comparing the one-center method used in our previous work, the present method has a higher precision with a shorter computing time.Equilibrium distances of the states of the H＋2in strong magnetic fields were found to be accurate to 3-5 significant digits（s.d.） and the total energies 6-11 s.d., even for some antibonding state, such as 1πg, which is difficult for the one-center method to give reliable results while the field strength is B ≥ 10^13 Gs. For the large disagreement in previous works, such as the equilibrium distances of the 1πg state at B = 10^9 Gs, the present data may be used as a reference. Further, the potential energy curves（PECs） and the electronic probability density distributions（EPDDs） of the bound states 1σg, 1πu, 1δg and antibonding states 1σu, 1πg, 1δu for B = 1, 10, 100, 1000 a.u.（atomic unit） are compared, so that the different influences of the magnetic fields on the chemical bonds of the bound states and antibonding states are discussed in detail.展开更多
In this paper, we studied the process of dissociation unimolecular of the evaporation of H+2n+1 hydrogen clusters according to size, using the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The rate constants k(E) were ...In this paper, we studied the process of dissociation unimolecular of the evaporation of H+2n+1 hydrogen clusters according to size, using the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The rate constants k(E) were determined with the use of statistical theory of unimolecular reactions using various approximations. In our work, we used the products frequencies instead of transitions frequencies in the calculation of unimolecular dissociation rates obtained by three models RRKM. The agreement between the experimental cross section ratio and calculated rate ratio with direct count approximation seems to be reasonable.展开更多
Based on the reaction microscope at the institute of modern physics, the reaction mechanism in molecular ion-atom collisions is investigated experimentally. The features of this system is illustrated by a kinematicall...Based on the reaction microscope at the institute of modern physics, the reaction mechanism in molecular ion-atom collisions is investigated experimentally. The features of this system is illustrated by a kinematically complete experhnent performed for the collision process. Using the so-called list-mode data recording technique and the coincidence measurement, the momentum vector of each fragment from the molecular ion were recorded event by event. The orientation of the molecular axis for H2^＋ dissociation reactions could be determined for each event in the off-line analysis. The measured orientation of the molecular ion is believed the same as the one at the instance of collision under axial recoil approximation. The polar angle resolution of the molecular orientation of ±8° was obtained.展开更多
Based on molecular dynamics simulation results, a lauryl methacrylate polymer with drag reduction and shear resistance properties was designed, and synthesized by emulsion polymerization using 2-vinyl pyridine and met...Based on molecular dynamics simulation results, a lauryl methacrylate polymer with drag reduction and shear resistance properties was designed, and synthesized by emulsion polymerization using 2-vinyl pyridine and methyl methacrylate as the polar polymerization monomer. After ionization of lauryl methacrylate polymer, an ion-dipole interaction based drag reduction agent （DRA） was obtained. The existence of ion-dipole interaction was proven through characterization of the drag-reducing agent from its infrared （IR） spectrum. The pilot-scale reaction yield of the DRA under optimum conditions was investigated, and the drag reduction and shear resistance properties were measured. The results show that： l） The ion-dipole or hydrogen bonding interaction can form ladder-shaped chains, therefore the synthesized DRA has shear resistance properties; 2） The larger the molecular weight （MW） and more concentrated the distribution of MW, the better the drag reduction efficiency and the performance of the ionomer system was superior to that of the hydrogen bonding system; 3） With increasing shear frequency, the drag-reduction rates of both the DRAs decreased, and the drag reduction rate of the ionomer system decreased more slowly than of the corresponding hydrogen bonding system. From the point of view of drag reduction rate and shear resistance property, the ionomer system is more promising than the hydrogen bonding system展开更多
Metal ions play critical roles in the interaction between deoxyribonucleic acid(DNA) and protein.The experimental research has demonstrated that the Mg^2+ ion can affect the binding between transcription factor and DN...Metal ions play critical roles in the interaction between deoxyribonucleic acid(DNA) and protein.The experimental research has demonstrated that the Mg^2+ ion can affect the binding between transcription factor and DNA.In our work,by full-atom molecular dynamic simulation, the effects of the Mg^2+ ion on the cyclic adenosine monophosphate(cAMP)response element binding protein(CREB)/cAMP response elements(CRE) complex are investigated.It is illustrated that the number of hydrogen bonds formed at the interface between protein and DNA is significantly increased when the Mg^2+ ion is added.Hence, an obvious change in the structure of the DNA is observed.Then the DNA base groove and base pair parameters are analyzed.We find that, due to the introduction of the Mg2+ ion, the DNA base major groove becomes narrower.A potential mechanism for this observation is proposed.It is confirmed that the Mg^2+ ion can enhance the stability of the DNA–protein complex.展开更多
A semi-classical model is utilized to explain the dissociation control of the hydrogen molecular ion （H^-）. By ana- lyzing the curve of the dissociation asymmetry parameter as a function of the time delay between th...A semi-classical model is utilized to explain the dissociation control of the hydrogen molecular ion （H^-）. By ana- lyzing the curve of the dissociation asymmetry parameter as a function of the time delay between the exciting and steering pulses, we find that the dissociation control is dependent not only on the peak intensity and direction of the electric field of the steering pulse, but also on the peak intensity of the exciting pulse.展开更多
A Monte Carlo simulation based on the classical binary collision approximation is performed to investigate the interaction of W2 ions with the carbon target. The incident H2^＋ ion is characterized by its translationa...A Monte Carlo simulation based on the classical binary collision approximation is performed to investigate the interaction of W2 ions with the carbon target. The incident H2^＋ ion is characterized by its translational energy, eigenenergy and population of the vibrational state, and orientation of the ion with respect to the target surface. It is shown that experimentally determined energy resolved mass spectrum of H＋ can be nicely reproduced with the help of the proposed model. These simulations predict that translational to vibrational （T → V） energy transfer efficiency increases nonlinearly with translational energy of the incident ion. T → V energy transfer efficiency along with the initial vibrational energy of the incident H＋ ion found to play an important role in dissociation. Our simulations also show that the fraction of absorbed, reflected, and dissociated ions depends on the translational energy. The average vibrational energy of reflected H＋ increases with its initial translational energy. Moreover, average number of collisions required for dissociation varies inversely with the initial translational energy of the H2^＋.展开更多
The photoelectron momentum distribution of H＋ in circularly polarized laser fields is studied based on classical trajectory calculations. We screen Coulomb potentials at different radii, and trace trajectories of an ...The photoelectron momentum distribution of H＋ in circularly polarized laser fields is studied based on classical trajectory calculations. We screen Coulomb potentials at different radii, and trace trajectories of an ensemble of electrons in such screened Coulomb potentials and circularly polarized laser fields. Simulations show that electron trajectories are bent by Coulomb fields, resulting in the laser-intensity-dependent drift of photoelectron momentum distributions in the laser polarization plane. This study intuitively explains how Coulomb potentials modify photoelectron momenta.展开更多
The molecular dissociation with a two-laser-pulse scheme is theoretically investigated for the hydrogen molecular ion（H2^＋） and its isotopes（HD^＋and HT^＋）. The terahertz pulse is used to steer the electron moti...The molecular dissociation with a two-laser-pulse scheme is theoretically investigated for the hydrogen molecular ion（H2^＋） and its isotopes（HD^＋and HT^＋）. The terahertz pulse is used to steer the electron motion after it has been excited by an ultrashort ultraviolet laser pulse and an unprecedented electron localization ratio can be achieved. With the coupled equations, the mass effect of the nuclei on the effective time of the electron localization control is discussed.展开更多
The reliable functioning of ion channels should be closely related to their structural stability. The selectivity filter in the KcsA potassium channel possesses four stable ion binding sites that can coordinate nearly...The reliable functioning of ion channels should be closely related to their structural stability. The selectivity filter in the KcsA potassium channel possesses four stable ion binding sites that can coordinate nearly fully dehydrated ions, whereas only two of such binding sites exist in the non-selective NaK channel, and none of them is found in the NavAb sodium channel. Here we show that the stability of the selectivity filters in these tetrameric cation channels is inversely correlated with the number of stable binding sites by extensive molecular dynamics simulations. While the presence of coordinated ions is crucial for the selectivity filters of the KcsA and NaK channels to stabilize the conformations in their crystal structures, the selectivity filter of the NavAb channel shows higher stability, independent of the presence of ions. We further show that the distinct repulsive electrostatic interactions between negatively charged oxygen atoms in the selectivity filter which form the stable binding sites are responsible for the different stability of these cation channels. The hydrogen bonding networks between residues in the selectivity filter and its adjacent pore helix also play an important role in maintaining stability. Together, these results provide important mechanistic insights into the structural stability of the selectivity filters in typical cation channels.展开更多
基金supported by the National Natural Science Foundation of China(Grants Nos.11474316,11004221,10974224,and 11274348)the"Hundred Talent Program"of Chinese Academy of Sciences+1 种基金supported by NSERC,SHARCnet,ACEnet of Canadathe CAS/SAFEA International Partnership Program for Creative Research Teams
文摘In this paper, we overview recent advances in high-precision structure calculations of the hydrogen molecular ions （H2＋ and HD＋）, including nonrelativistic energy eigenvalues and relativistic and quantum electrodynamic corrections. In combination with high-precision measurements, it is feasible to precisely determine a molecular-based value of the proton- to-electron mass ratio. An experimental scheme is presented for measuring the rovibrational transition frequency （v,L） ： （0, 0） → （6,1） in HD＋, which is currently underway at the Wuhan Institute of Physics and Mathematics.
基金Project supported by the National Natural Science Foundation of China(Grant No.11204389)the Natural Science Foundation Project of Chongqing(Grant Nos.CSTC2012jj A50015 and CSTC2012jj A00012)
文摘As an improvement on our previous work [J. Phys. B： At. Mol. Opt. Phys. 45 085101（2012）], an accurate method combining the spheroidal coordinates and B-spline basis is applied to study the ground state 1σg and low excited states1σu, 1πg,u, 1δg,u, 2σg of the H＋2in magnetic fields ranging from 10^9Gs（1 Gs = 10^-4T） to 4.414 × 10^13 Gs. Comparing the one-center method used in our previous work, the present method has a higher precision with a shorter computing time.Equilibrium distances of the states of the H＋2in strong magnetic fields were found to be accurate to 3-5 significant digits（s.d.） and the total energies 6-11 s.d., even for some antibonding state, such as 1πg, which is difficult for the one-center method to give reliable results while the field strength is B ≥ 10^13 Gs. For the large disagreement in previous works, such as the equilibrium distances of the 1πg state at B = 10^9 Gs, the present data may be used as a reference. Further, the potential energy curves（PECs） and the electronic probability density distributions（EPDDs） of the bound states 1σg, 1πu, 1δg and antibonding states 1σu, 1πg, 1δu for B = 1, 10, 100, 1000 a.u.（atomic unit） are compared, so that the different influences of the magnetic fields on the chemical bonds of the bound states and antibonding states are discussed in detail.
文摘In this paper, we studied the process of dissociation unimolecular of the evaporation of H+2n+1 hydrogen clusters according to size, using the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The rate constants k(E) were determined with the use of statistical theory of unimolecular reactions using various approximations. In our work, we used the products frequencies instead of transitions frequencies in the calculation of unimolecular dissociation rates obtained by three models RRKM. The agreement between the experimental cross section ratio and calculated rate ratio with direct count approximation seems to be reasonable.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10434100） and the Knowledge Innovation Project of Chinese Academy of Sciences.
文摘Based on the reaction microscope at the institute of modern physics, the reaction mechanism in molecular ion-atom collisions is investigated experimentally. The features of this system is illustrated by a kinematically complete experhnent performed for the collision process. Using the so-called list-mode data recording technique and the coincidence measurement, the momentum vector of each fragment from the molecular ion were recorded event by event. The orientation of the molecular axis for H2^＋ dissociation reactions could be determined for each event in the off-line analysis. The measured orientation of the molecular ion is believed the same as the one at the instance of collision under axial recoil approximation. The polar angle resolution of the molecular orientation of ±8° was obtained.
基金supported by the Basic Research Program of China(973Program,Grant No.2008CB617508)
文摘Based on molecular dynamics simulation results, a lauryl methacrylate polymer with drag reduction and shear resistance properties was designed, and synthesized by emulsion polymerization using 2-vinyl pyridine and methyl methacrylate as the polar polymerization monomer. After ionization of lauryl methacrylate polymer, an ion-dipole interaction based drag reduction agent （DRA） was obtained. The existence of ion-dipole interaction was proven through characterization of the drag-reducing agent from its infrared （IR） spectrum. The pilot-scale reaction yield of the DRA under optimum conditions was investigated, and the drag reduction and shear resistance properties were measured. The results show that： l） The ion-dipole or hydrogen bonding interaction can form ladder-shaped chains, therefore the synthesized DRA has shear resistance properties; 2） The larger the molecular weight （MW） and more concentrated the distribution of MW, the better the drag reduction efficiency and the performance of the ionomer system was superior to that of the hydrogen bonding system; 3） With increasing shear frequency, the drag-reduction rates of both the DRAs decreased, and the drag reduction rate of the ionomer system decreased more slowly than of the corresponding hydrogen bonding system. From the point of view of drag reduction rate and shear resistance property, the ionomer system is more promising than the hydrogen bonding system
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11705064,11675060,and 91730301)the Fundamental Research Funds for the Central Universities,China(Grant Nos.2662016QD005 and 26622018JC017)the Huazhong Agricultural University Scientific and Technological Self-Innovation Foundation Program,China(Grant No.2015RC021)
文摘Metal ions play critical roles in the interaction between deoxyribonucleic acid(DNA) and protein.The experimental research has demonstrated that the Mg^2+ ion can affect the binding between transcription factor and DNA.In our work,by full-atom molecular dynamic simulation, the effects of the Mg^2+ ion on the cyclic adenosine monophosphate(cAMP)response element binding protein(CREB)/cAMP response elements(CRE) complex are investigated.It is illustrated that the number of hydrogen bonds formed at the interface between protein and DNA is significantly increased when the Mg^2+ ion is added.Hence, an obvious change in the structure of the DNA is observed.Then the DNA base groove and base pair parameters are analyzed.We find that, due to the introduction of the Mg2+ ion, the DNA base major groove becomes narrower.A potential mechanism for this observation is proposed.It is confirmed that the Mg^2+ ion can enhance the stability of the DNA–protein complex.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11127901,60921004,11134010,11222439,11227902,and 61108012)the National Key Basic Research Program of China(Grant No.2011CB808103)
文摘A semi-classical model is utilized to explain the dissociation control of the hydrogen molecular ion （H^-）. By ana- lyzing the curve of the dissociation asymmetry parameter as a function of the time delay between the exciting and steering pulses, we find that the dissociation control is dependent not only on the peak intensity and direction of the electric field of the steering pulse, but also on the peak intensity of the exciting pulse.
文摘A Monte Carlo simulation based on the classical binary collision approximation is performed to investigate the interaction of W2 ions with the carbon target. The incident H2^＋ ion is characterized by its translational energy, eigenenergy and population of the vibrational state, and orientation of the ion with respect to the target surface. It is shown that experimentally determined energy resolved mass spectrum of H＋ can be nicely reproduced with the help of the proposed model. These simulations predict that translational to vibrational （T → V） energy transfer efficiency increases nonlinearly with translational energy of the incident ion. T → V energy transfer efficiency along with the initial vibrational energy of the incident H＋ ion found to play an important role in dissociation. Our simulations also show that the fraction of absorbed, reflected, and dissociated ions depends on the translational energy. The average vibrational energy of reflected H＋ increases with its initial translational energy. Moreover, average number of collisions required for dissociation varies inversely with the initial translational energy of the H2^＋.
基金supported by the National Natural Science Foundation of China(Grant Nos.11104180,11175120,11121504,and 11322438)the Fok Ying-Tong Education Foundation for Young Teachers in the Higher Education Institutions of China(Grant No.131010)
文摘The photoelectron momentum distribution of H＋ in circularly polarized laser fields is studied based on classical trajectory calculations. We screen Coulomb potentials at different radii, and trace trajectories of an ensemble of electrons in such screened Coulomb potentials and circularly polarized laser fields. Simulations show that electron trajectories are bent by Coulomb fields, resulting in the laser-intensity-dependent drift of photoelectron momentum distributions in the laser polarization plane. This study intuitively explains how Coulomb potentials modify photoelectron momenta.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11127901,60921004,11134010,11222439,11227902,and 61108012)the National Basic Research Program of China(Grant No.2011CB808103)
文摘The molecular dissociation with a two-laser-pulse scheme is theoretically investigated for the hydrogen molecular ion（H2^＋） and its isotopes（HD^＋and HT^＋）. The terahertz pulse is used to steer the electron motion after it has been excited by an ultrashort ultraviolet laser pulse and an unprecedented electron localization ratio can be achieved. With the coupled equations, the mass effect of the nuclei on the effective time of the electron localization control is discussed.
文摘The reliable functioning of ion channels should be closely related to their structural stability. The selectivity filter in the KcsA potassium channel possesses four stable ion binding sites that can coordinate nearly fully dehydrated ions, whereas only two of such binding sites exist in the non-selective NaK channel, and none of them is found in the NavAb sodium channel. Here we show that the stability of the selectivity filters in these tetrameric cation channels is inversely correlated with the number of stable binding sites by extensive molecular dynamics simulations. While the presence of coordinated ions is crucial for the selectivity filters of the KcsA and NaK channels to stabilize the conformations in their crystal structures, the selectivity filter of the NavAb channel shows higher stability, independent of the presence of ions. We further show that the distinct repulsive electrostatic interactions between negatively charged oxygen atoms in the selectivity filter which form the stable binding sites are responsible for the different stability of these cation channels. The hydrogen bonding networks between residues in the selectivity filter and its adjacent pore helix also play an important role in maintaining stability. Together, these results provide important mechanistic insights into the structural stability of the selectivity filters in typical cation channels.
