Modified Kramers formulas for the decay rate in agreement with dynamical modeling

Accuracy of the Kramers approximate formulas for the thermal decay rate of the metastable state is studied for the anharmonic shapes of the potential pocket and the barrier. This is done by the comparison with the quasistationary rate resulting from the dynamical modeling. Disagreement between the Kramers rate and the dynamical one is shown to reach 15% in the cases when much better agreement is expected. Corrections to the Kramers formulas accounting for the higher derivatives of the potential are obtained. The small parameters are the ratios of the thermal energy to the stiffnesses at the extremes of the potential. The distance between the potential barrier and the absorptive border is accounted for as well. This corrected Kramers rate is demonstrated to agree with the dynamical rate typically within 2%. Probably the most interesting result is that despite the corrections are derived in the case of the overdamped Brownian motion, the above 2% agreement holds even in the case of medium friction.     

Forever Young: Structural Stability of Telomeric Guanine Quadruplexes in the Presence of Oxidative DNA Lesions**

Human telomeric DNA, in G-quadruplex (G4) conformation, is characterized by a remarkable structural stability that confers it the capacity to resist to oxidative stress producing one or even clustered 8-oxoguanine (8oxoG) lesions. We present a combined experimental/computational investigation, by using circular dichroism in aqueous solutions, cellular immunofluorescence assays and molecular dynamics simulations, that identifies the crucial role of the stability of G4s to oxidative lesions, related also to their biological role as inhibitors of telomerase, an enzyme overexpressed in most cancers associated to oxidative stress.     

Modelling and simulation of gas dynamics in an exhaust pipe

The gas dynamics in an exhaust pipe is studied. In particular we focus on the warm up of the catalytic converter in very short times after the engine start. This is done by combustion a small unburnt part of the exhaust gas. This process is classically modelled by gas dynamic equations. Compared to the existing literature we improve the (one-dimensional) modelling approach using a small Mach number technique and a network ansatz for the full exhaust pipe. The final simplified model on one hand still describes the main features and on the other hand it is computationally a few orders of magnitude faster than the original model. Performing numerical simulations we compare the new model to the (classical) full model and to experimental results in the literature.     

The lifespan of solutions to the inviscid 3D Boussinesq system

In this paper, we consider the inviscid 3D Boussinesq system in Besov spaces and obtain the lower bound for the lifespan of solutions.     

The inventory models under conditional trade credit in a supply chain system

In several recent investigations dealing with the economic order quantity with permissible delay in payments, the following assumptions are made:     

Comparison of Force Fields on the Basis of Various Model Approaches—How To Design the Best Model for the [CnMIM][NTf2] Family of Ionic Liquids

In this contribution, we present two new united‐atom force fields (UA‐FFs) for 1‐alkyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide [C_nMIM][NTf₂] (n=1, 2, 4, 6, 8) ionic liquids (ILs). One is parametrized manually, and the other is developed with the gradient‐based optimization workflow (GROW). By doing so, we wanted to perform a hard test to determine how researchers could benefit from semiautomated optimization procedures. As with our already published all‐atom force field (AA‐FF) for [C_nMIM][NTf₂] (T. Köddermann, D. Paschek, R. Ludwig, ChemPhysChem­ 2007, 8, 2464 ), the new force fields were derived to fit experimental densities, self‐diffusion coefficients, and NMR rotational correlation times for the IL cation and for water molecules dissolved in [C₂MIM][NTf₂]. In the manual force field, the alkyl chains of the cation and the CF₃ groups of the anion were treated as united atoms. In the GROW force field, only the alkyl chains of the cation were united. All other parts of the structures of the ions remained unchanged to prevent any loss of physical information. Structural, dynamic, and thermodynamic properties such as viscosity, cation rotational correlation times, and heats of vaporization calculated with the new force fields were compared with values simulated with the previous AA‐FF and the experimental data. All simulated properties were in excellent agreement with the experimental values. Altogether, the UA‐FFs are slightly superior for speed‐up reasons. The UA‐FF speeds up the simulation by about 100 % and reduces the demanded disk space by about 78 %. More importantly, real time and efforts to generate force fields could be significantly reduced by utilizing GROW. The real time for the GROW parametrization in this work was 2 months. Manual parametrization, in contrast, may take up to 12 months, and this is, therefore, a significant increase in speed, though it is difficult to estimate the duration of manual parametrization.     

State of the art and research development prospects of energy and resource-efficient environmentally safe chemical process systems engineering

In this focus overview, the main types and directions of engineering, methods and techniques of intensification of chemical process systems (CPS) and process optimization of energy- and resource-efficient processes for the representative production of titanium compounds, mining waste processing systems, electrochemical coating technologies, combined technologies for the treatment of industrial effluents and energy-and resource-efficient technologies for cleaning soils from petroleum and chemical pollution products are reviewed. The following issues have been discussed: methods of complex assessment of production energy efficiency and software and information support for automated synthesis of optimal energy-efficient regenerative heat exchange systems using pinch analysis; methods and algorithms for fractal-statistical characteristics analysis of nonstationary gas flows in complex gas pipelines; methods of ecological and economic optimization of production, infrastructure supply chains; methods for assessing and preventing the dangerous environmental impact assessment of chemical pollution; organization and logistics management of business processes engineering for improving the energy efficiency of plants; engineering of problem oriented computer systems, heuristic-computational models and algorithms for intelligent integrated logistics support of the equipment life cycle; engineering developments in the field of digital transformation of energy-efficient CPS and technological production systems; application of methods for optimizing reliability factors optimization, digitalized risk and safety management in the engineering of energy- and resource efficient CPS.     

Two-worker blocking congestion model with walk speed m in a no-passing circular passage system

This paper introduces a blocking model and closed-form expression of two workers traveling with walk speed m (m = integer) in a no-passing circular-passage system of n stations and assuming n = m + 2, 2m + 2, …. We develop a Discrete-Timed Markov Chain (DTMC) model to capture the workers’ changes of walk, pick, and blocked states, and quantify the throughput loss from blocking congestion by deriving a steady state probability in a closed-form expression. We validate the model with a simulation study. Additional simulation comparisons show that the proposed throughput model gives a good approximation of a general-sized system of n stations (i.e., n > 2), a practical walk speed system of real number m (i.e., m ? 1), and a bucket brigade order picking application.     

Nonlinear dynamics for proper ferroelastic transitions for which the landau condition is violated

On the basis of a lattice model the domain structure for ferroelastic transformations is examined. The model accounts for both strongly nonlinear and competing interactions which allow for, in some situations, the propagation of nonlinear excitations. The model can be mostly applied to proper ferroelastic transformations of which In-Tl, Ti-Ni, etc.… are good prototypes. The phonon dispersion of the transverse acoustic waves obtained in the linearized case is discussed and the results show first a phonon softening at nonzero wave-number and next an upwards convexity of the phonon branch near the long-wavelength limit. This can be seen as pre-transitional effects. In a fully nonlinear case we consider vanishing dilatation transformations and the continuum approximation is applied to the one-dimensional version. Then, we investigate nonlinear excitations; three main classes of solution are found: i) quasi-harmonic solutions corresponding to periodically modulated structures in space which is a precursor effect of the elastic transformation, ii) an array of solitons made of periodic arrangements of parent-elastic domains and iii) a moving strain soliton. All the significant results are numerically illustrated by means of the microscopic model. Finally, the similarity to martensitic transformations and some extensions of the model are outlined.