From simple surface models to lipid membranes: Universal aspects of the hydration interaction from solvent-explicit simulations

A review of atomistic simulation approaches including explicit water for the study of hydration forces between polar surfaces is presented. In particular, we discuss different methods for keeping the chemical potential of water constant and compare advantages and limitations of each method. It turns out that modifications of hydration forces due to surface softness can be accounted for by a convolution over the surface shape profile. Universal aspects of the hydration interaction observed in simulations of different surface chemistries are highlighted, while special attention is given to hydration forces between self-assembled phospholipid membranes.     

New sorption and solvation measuring methods: Forced flow through liquids and solid state fluidised bed sorbents in high pressure gravimetry

A novel measuring method is presented here that allows sorption and solvation measurements near to different process conditions. Especially for the sorption kinetics it is important that the measuring conditions are similar to later applications. Particularly for high pressure sorption measurements this claim could not be fulfilled for most technical applications.The advantage of the measuring methods presented here is that solid bed samples in high pressure gravimetry can be measured under flow-through conditions in both directions and, for the first time in high pressure gravimetry, liquid samples can be measured under flow-through conditions. Especially for ionic liquids, of which a large variety of new substances with unknown sorption potentials have been synthesised in the last few years, this results in much shorter measuring times.The first measurements presented here show that the new system allows for measuring times around 26 times shorter for an ionic liquid.     

Wigner’s “Unreasonable Effectiveness of Mathematics”, Revisited

A famous essay by Wigner is reexamined in view of more recent developments around its topic, together with some remarks on the metaphysical character of its main question about mathematics and natural sciences.     

Exploring the performance of spatial stochastic simulation algorithms

Since the publication of Gillespie’s direct method, diverse methods have been developed to improve the performance of stochastic simulation methods and to enter the spatial realm. In this paper we discuss a spatial τ-leaping variant (Sτ) that extends the basic leap method. Sτ takes reaction and both outgoing and incoming diffusion events into account when calculating a leap candidate. A performance analysis shall reveal details on the achieved success in balancing speed and accuracy in comparison to other methods. However, performance analysis of spatial stochastic algorithms requires significant effort — it is crucial to choose suitable (benchmark) models and to carefully define model and simulation setups that take problem and simulation design spaces into account.     

Response to “Comment on paper ‘The bulk modulus and Poisson's ratio of “incompressible” materials’”

The incorrectness of the common assumption that rubbery polymers are incompressible does not preclude its yielding accurate determinations of the elastic modulus for nonlinear deformations.     

Novel rearrangements and formation of 2,5-dihydro-1,2,5-oxoniastannaboratolesvia methanolysis of zwitterionic η2-(alkyn-1-yl-borate)alkenyltin compounds

Organo-substituted 2,5-dihydro-1,2,5-oxoniastannaboratoles3 were prepared by methanolysis of zwitterionic ²-(alkyn-l-ylborate)alkenyltin compounds1. Analogously, the bis[²-(alkyn-l-yl-borate)alkenyltin derivative2 reacts with an excess of methanol to give a dimeric MeO-bridged 2,5-dihydro-1,2,5-oxoniastannaboratole (10a)₂. Various intermediates could be identified by NMR spectroscopy, and the molecular structure of(10a) ₂ was determined by X-ray analysis. The structures of several products of the methanolysis indicate that protolysis of an Sn-C=bond occurs first, followed by an MeO/alkenyl exchange reaction.Dedicated to the 100th Anniversary of A. N. Nesmeyanov's birth.Laboratorium für Anorganische Chemie, Universität Bayreuth, D-95440 Bayreuth, Germany Institut für Anorganische Chemie, Universität-GH Essen, Universitätsstr. 5–7, D-45117 Essen, Germany. Published in Khimiya Geterotsiklicheskikh Soedinenii, No. 9, pp. 1185–1196, September, 1999.