Application of the pKa rule to synthesize salts of bezafibrate

ABSTRACT

Co-crystallization frequently employs forces such as hydrogen bonds, halogen bonds, and π-π stacking to assemble molecules in a multi-component crystal. In an effort to increase the strength of the intermolecular interaction between the anti-cholesterol drug bezafibrate (BEZA), a wastewater contaminant, and hydrogen-bond-acceptor molecules, we modified the pK_a values of the acceptors. Here, we describe the first series of salts incorporating BEZA and achieve a variety of supramolecular architectures including discrete assemblies, 1D chains, tapes, and 2D sheets. We discuss exceptions to the pK_a rule, and demonstrate that the presence of hydrogen-bond-donor atoms on the acceptor molecule supports salt formation.     

Effect of combining rules for cubic equations of state on the prediction of double retrograde vaporization

In this work, the phenomenon of double retrograde vaporization (DRV) is simulated using the Peng–Robinson equation of state with the classical mixing rules and several combining rules for the cross-energy and cross-co-volume parameters. The binary interaction parameters are set equal to zero in all cases, i.e., the calculations are entirely predictive. An interesting conclusion is that the predictions using the classical combining rules (geometric mean rule for a_ij and arithmetic mean rule for b_ij) provide the best agreement with the experimental data for all the systems tested: methane + n-butane, methane + n-pentane, ethane + limonene, and ethane + linalool. Another interesting observation is that several combining rules for b_ij, other than the arithmetic mean rule, predict the existence of three phases in equilibrium in a very narrow temperature range close to the critical temperature of methane in the methane + n-pentane system, even though, literature data indicates that n-hexane is the first n-alkane to present partial liquid phase immiscibility with methane.     

Study of the Optimal Integrated Control of a Dengue Transmission Model北大核心CSCD

建立了一个登革热在蚊子和人之间传播的模型,引入了Wolbachia、自我保护和杀虫剂三种控制措施,分别从常数控制和时变控制两个方面进行探讨。首先,分析了常数控制对模型基本再生数的影响,研究发现:Wolbachia有助于减小基本再生数,且基本再生数与自我保护和杀虫剂呈负相关。其次,以使得感染数最少且实施成本最低为目标,使用Pontryagin极值原理讨论最优控制。最后,通过数值模拟展示了最优控制的效果。     

Distributionally robust modeling of optimal control

The aim of this paper is to formulate several questions related to distributionally robust Stochastic Optimal Control modeling. As an example the distributionally robust counterpart of the classical inventory model is discussed in details. Finite and infinite horizon stationary settings are considered.     

Schrödinger方程的连续时空有限元方法

本文讨论Schr?dinger方程的连续时空有限元方法,通过引入相应的时空投影算子,利用实部虚部分离技巧,得到了变量u在时间节点处的L²范数,以及u和u_t的全局L²(H¹)和L²(L²)范数意义下的最优误差估计结果.该文的结论对进一步探索和设计Schr?dinger方程的数值算法是有益的.     

“限时服务规则”下的复线船闸多目标调度优化

针对现有船舶过闸排队规则的欠缺,基于“限时服务规则”,构建复线船闸多目标双层优化调度模型:上层模型用于获得两个闸室安全区域的船舶排布可行方案;下层模型用于获得不同船舶排布可行方案的优化闸次数。下层模型分两个阶段完成:对符合“限时服务规则”的船舶,构建以闸次最少为目标的0-1规划模型,获得此类船舶安排的闸次;对其余船舶按照“先到先服务规则”,构建以闸次最少、闸室利用率最大为目标的多目标决策模型,获得不同船舶排布可行方案应该安排的频次。以位于江苏省干线航道上的某复线船闸某日24小时内过闸船舶的数据为例,计算结果表明:采用本文优化模型获得的优化方案与“经验编排方式”相比,两座船闸各节约2个闸次,两个船闸的平均闸室利用率分别提高了3.66和4.72个百分点。     

Bayesian sequential reliability for Weibull and related distributions

Assume that the probability density function for the lifetime of a newly designed product has the form: [H(t)/Q()] exp{–H(t)/Q()}. The Exponential(), Rayleigh, WeibullW(, ) and Pareto pdf's are special cases.Q() will be assumed to have an inverse Gamma prior. Assume thatm independent products are to be tested with replacement. A Bayesian Sequential Reliability Demonstration Testing plan is used to eigher accept the product and start formal production, or reject the product for reengineering. The test criterion is the intersection of two goals, a minimal goal to begin production and a mature product goal. The exact values of various risks and the distribution of total number of failures are evaluated. Based on a result about a Poisson process, the expected stopping time for the exponential failure time is also found. Included in these risks and expected stopping times are frequentist versions, thereof, so that the results also provide frequentist answers for a class of interesting stopping rules.This research was supported by NSF grants DMS-8703620 and DMS-8923071, and forms part of the Ph.D. Thesis of the first author, the development of which was supported in part by a David Ross grant at Purdue University. The authors thank the editors and a referee for insightful comments and suggestions.     

Estimation of Multinomial Probabilities under a Model Constraint

In this paper estimation of the probabilities of a multinomial distribution has been studied. The five estimators considered are: unrestricted estimator (UE), restricted estimator (RE) (under model ), preliminary test estimator (PTE) based on a test of the model , shrinkage estimator (SE) and the positive-rule shrinkage estimator (PRSE). Asymptotic distributions of these estimators are given under Pitman alternatives and the asymptotic risk under a quadratic loss has been evaluated. The relative performance of the five estimators is then studied with respect to their asymptotic distributional risks (ADR). It is seen that neither of the preliminary test and shrinkage estimators dominates the other, though each fares well relative to the other estimators. However, the positive rule estimator is recommended for use for dimension 3 or more while the PTE is recommended for dimension less than 3.     

Optimal life strategies in organisms exposed to recurrent critical events

The optimal partition of energy between survival and reproduction is considered for a population subject to recurrent and potentially lethal critical events. The best strategy is found by maximizing fitness, a functional derived from the Lotka equation. The dynamics is governed by a second-order, age-varying, nonlinear system. The energy storage and the probability of survival are the state variables, while the amounts of energy placed into and withdrawn from the storage are the controls. The optimal life strategy is shown to be as follows: build up the storage at the very beginning of life, and then progressively deplete it to resist the critical events.This work was partially supported by MURST Project Ricerche sui Fondamenti della Conservazione della Natura. The authors would like to thank C. Ricci for suggesting the problem and C. Matessi for helpful discussion.