Fast tools for calculation of atomic charges well suited for drug design1

Two novel approaches to construct empirical schemes for partial atomic charge calculation were proposed. The charge schemes possess important benefits. First, they produce both topologically symmetrical and environment dependent charges. Second, they can be parameterised to reasonably reproduce ab initio molecular electrostatic potential (MEP), which guarantees their successful use in molecular modelling. To validate the approaches, the parameters of the proposed charge schemes were fitted to best reproduce MEP simultaneously on grids around a set of 227 diverse organic compounds. The residual errors in MEP reproduction due to calculated atomic charges were compared to those due to charges from known charge schemes.     

Progress of quantum entanglement in a trapped-ion based quantum computer

In recent years, there have been significant progress toward building a practical quantum computer, demonstrating key ingredients such as single-qubit gates and a two-qubit entangling gate. Among various physical platforms for a potential quantum computing processor, a trapped-ion system has been one of the most promising platforms due to long coherence times, high-fidelity quantum gates, and qubit connectivity. However, scaling up the number of qubits for a practical quantum computing faces a core challenge in operating high-fidelity quantum gates under influence from neighboring qubits. In particular, for the trapped-ion system, unwanted quantum crosstalk between qubits and ions’ quantum motional states hinder performing high-fidelity entanglement as the number of ions increases. In this review, we introduce a trapped-ion system and explain how to perform single-qubit gates and a two-qubit entanglement. Moreover, we mainly address theoretical and experimental approaches to achieve high-fidelity and scalable entanglement toward a trapped-ion based quantum computer.     

Weber's force and Maxwell's equations

We explore the mathematical connection that exists between Weber's force and Maxwell's equations. The Weber force is shown to be compatible with Maxwell's equations when expressed in relative coordinates with the time dependence determined by the source motion.     

An atomic charge study of highly ionic diatomic molecular systems

Four atomic charge formalisms are compared using highly ionic diatomic molecules, such as LiF, NaF, KF, LiCl, NaCl, KCl, BF, AlF, GaF, BeO, and MgO. All calculations were done at the QCISD/6‐311G(2df) level. The only formalism consistent with the characteristics of all these systems is Quantum theory of atoms in molecules (QTAIM). Absolute Mulliken charge values are small. ChelpG charges are not reliable for systems in which the atoms are largely anisotropic. Generalized atomic polar tensor values are contaminated with charge fluxes and atomic dipole fluxes and fail when these contributions are important and do not cancel each other. Finally, the charge–charge flux–dipole flux model was applied to dipole moment derivatives with QTAIM. This analysis shows that charge flux and atomic dipole flux contributions during bond stretching are almost null, except for oxides. There are also evidences that the lone electron pair at Group 13 elements in fluorides becomes less localized as the bond is stretched. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Accuracy of free energies of hydration using CM1 and CM3 atomic charges

Absolute free energies of hydration (DeltaGhyd) have been computed for 25 diverse organic molecules using partial atomic charges derived from AM1 and PM3 wave functions via the CM1 and CM3 procedures of Cramer, Truhlar, and coworkers. Comparisons are made with results using charges fit to the electrostatic potential surface (EPS) from ab initio 6-31G* wave functions and from the OPLS-AA force field. OPLS Lennard-Jones parameters for the organic molecules were used together with the TIP4P water model in Monte Carlo simulations with free energy perturbation theory. Absolute free energies of hydration were computed for OPLS united-atom and all-atom methane by annihilating the solutes in water and in the gas phase, and absolute DeltaGhyd values for all other molecules were computed via transformation to one of these references. Optimal charge scaling factors were determined by minimizing the unsigned average error between experimental and calculated hydration free energies. The PM3-based charge models do not lead to lower average errors than obtained with the EPS charges for the subset of 13 molecules in the original study. However, improvement is obtained by scaling the CM1A partial charges by 1.14 and the CM3A charges by 1.15, which leads to average errors of 1.0 and 1.1 kcal/mol for the full set of 25 molecules. The scaled CM1A charges also yield the best results for the hydration of amides including the E/Z free-energy difference for N-methylacetamide in water.     

Control of surface forces through hydrated boundary layers

Hydration layers surrounding charges or zwitterionic moieties have long been known to play important roles in areas including antifouling and colloidal stability, and particularly over the past 15 years or so, their role in boundary lubrication has been widely investigated. Hydration repulsion because of hydrated ions or polar groups present on surfaces may dominate their interactions at high electrolyte concentrations, so that Derjaguin–Landau–Verwey–Overbeek theory does not apply. Hydration shells, strongly held by the charges they surround, can sustain large pressures without being squeezed out, while by rapidly relaxing, and they behave like a fluid during shear; this may lead to their acting as lubrication vectors with outstanding friction–reduction properties. This review considers hydration layers around trapped ions, polymer brushes, and amphiphiles (surfactants and phosphatidylcholines), focusing on their lubrication properties. Finally, we suggest some prospects for further development of current hydrated vectors and designing new hydrated vectors for modifying surface interactions.     

介质阻挡放电中的局域态六边形结构

在氩气介质阻挡放电中得到了稳定的局域态六边形结构，并对其进行了时空动力学的测量.发现位于中心的放电丝的放电时刻总是领先，相邻两次放电的时间间隔表现出长短交替的周期性.利用壁电荷放电模型对上述结果进行了分析，表明微放电丝在放电过程中不仅受自身场的作用，还受到周围其他微放电丝的影响. 关键词： 介质阻挡放电 壁电荷 自组织 局域态结构     

囚禁离子非线性J-C模型量子态保真度

用全量子理论研究驻波激光场与囚禁离子相互作用系统中量子态保真度,详细讨论离子质心在驻波激光场中位置及离子初始状态对保真度的影响.结果表明:随着囚禁离子从远离驻波激光场波节处向波节处移动,量子态保真度振荡频率越来越高,振荡幅度几乎不变,且保真度到达第一个极小值所用时间越来越短,但不会出现信息完全失真;随着囚禁离子处于基态概率增加,量子态保真度振荡频率几乎不变,振荡幅度越来越小,也不会出现信息完全失真;在信息储存或传递过程中,囚禁离子量子态失真比系统和驻波场量子态失真小.     

Nanotopography Engineering on Homopolymeric Surfaces Using Cold Plasma Generated Charges

Summary : Cold plasma as source for charged particles was used to induce nanotopographies on homopolymeric surfaces (nylon 12, PMMA, PMA, etc.). Hydrogen and helium plasmas were successfully used for surface nanoengineering of polymers using inductively coupled or atmospheric pressure non-equilibrium barrier discharge reactors. AFM analyses reveal the presence of nanotopographies on the treated surfaces. Physical factors control the process below the T_g and chemical factors dominate the process above T_g. Pyrolysis GC/MS analyses have been performed in order to obtain more information about the plasma processes. Cold plasma chemical processes, including charges effects are discussed as tools that open-up new ways for nanoengineering of the polymers' surfaces with specific functionalities and / or topography. Future nanomanufacturing techniques can generate anti-scratch, superhydrophobic or superhydrophilic properties on surface of every day use polymeric products by simple and convenient plasma enhanced processes.