Liquid but Durable: Molecular Dynamics Simulations Explain the Unique Properties of Archaeal-Like Membranes
Archaeal plasma membranes appear to be extremely durable and almost impermeable to water and ions, in contrast to the membranes of Bacteria and Eucaryota. Additionally, they remain liquid within a temperature range of 0–100° С. These are the properties that have most likely determined the evolutionary fate of Archaea, and it may be possible for bionanotechnology to adopt these from nature. In this work, we use molecular dynamics simulations to assess at the atomic level the structure and dynamics of a series of model archaeal membranes with lipids that have tetraether chemical nature and “branched” hydrophobic tails. We conclude that the branched structure defines dense packing and low water permeability of archaeal-like membranes, while at the same time ensuring a liquid-crystalline state, which is vital for living cells. This makes tetraether lipid systems promising in bionanotechnology and material science, namely for design of new and unique membrane nanoobjects.
This volume collects the referred papers based on plenary, invited, and oral talks, as well on the posters presented at the Third International Conference on Computer Simulations in Physics and beyond (CSP2018), which took place September 24-27, 2018 in Moscow. The Conference continues the tradition started by an inaugural conference in 2015. It took place on the campus of A.N. Tikhonov Moscow Institute of Electronics and Mathematics in Strogino, was jointly organized by the National Research University Higher School of Economics, the Landau Institute for Theoretical Physics and Science Center in Chernogolovka.
The Conference is a multidisciplinary meeting, with a focus on computational physics and related subjects. Indeed, methods of computational physics prove useful in a broad spectrum of research in multiple branches of natural sciences, and this volume provides a sample.
We hope that this volume will interest readers, and we are already looking forward to the next conference in the series.
CSP2018 Conference Chair and Volume Editor
This issue is the collection of the papers based on the talks presented at the extended workshop “Methods of simulations on supercomputers”, which was held at 21–3 April 2014, in Tarusa hotel Interkosmos of the RAS Space Research Institute. It is the workshop in the series of extended workshops, devoted to the computer technologies in natural sciences. Eighth workshop, as a current one, named “Methods of simulations on supercomputers”. The name is connected with the fact that workshops are supported within the research program the grant by Russian Scientific Foundation 14-21-00158 «Algorithms and methods for mathematical simulations on supercomputing systems, including hybrid ones». Important highlight of the workshop is the active participation of the young scientists, and more than half of the talks were done by the young speakers.
In this volume we have collected papers based on the presentations given at the International Conference on Computer Simulations in Physics and beyond (CSP2015), held in Moscow, September 6-10, 2015. We hope that this volume will be helpful and scientifically interesting for readers.
The Conference was organized for the first time with the common efforts of the Moscow Institute for Electronics and Mathematics (MIEM) of the National Research University Higher School of Economics, the Landau Institute for Theoretical Physics, and the Science Center in Chernogolovka. The name of the Conference emphasizes the multidisciplinary nature of computational physics. Its methods are applied to the broad range of current research in science and society. The choice of venue was motivated by the multidisciplinary character of the MIEM. It is a former independent university, which has recently become the part of the National Research University Higher School of Economics.
Computer simulation, an active learning technique, is now one of the advanced pedagogical technologies. The use of simulation games in the educational process allows students to gain a firsthand understanding of the processes of real life. Public administration, public policy, and political science courses increasingly adopt simulation games in universities worldwide. Besides person-to-person simulation games, there are computer-based simulations in public administration education. Currently in Russia the use of computer-based simulation games in Master of Public Administration (MPA) curricula is quite limited. This paper focuses on computer-based simulation games for students of MPA programs. Our aim was to analyze outcomes of implementing such games in MPA curricula. We have done so by (1) developing three computer- based simulation games about allocating public finances, (2) testing the games in the learning process, and (3) conducting a posttest examination to evaluate the effect of simulation games on students’ knowledge of municipal finances. This study was conducted in the National Research University Higher School of Economics (HSE) and in the Russian Presidential Academy of National Economy and Public Administration (RANEPA) during the period September to December 2015, in Saint Petersburg, Russia. Two groups of students were randomly selected in each university and then randomly allocated either to the experimental or the control group. In control groups (n=12 in HSE, n=13 in RANEPA) students had traditional lectures. In experimental groups (n=12 in HSE, n=13 in RANEPA) students played three simulation games apart from traditional lectures. This exploratory research shows that the use of computer-based simulation games in MPA curricula can improve students’ outcomes by 38%. In general, the experimental groups had better performance on the posttest examination (figure 2). Students in the HSE experimental group had 27.5% better scores than students in the HSE control group. Students of the RANEPA experimental group had 38.0% better scores than students in the RANEPA control group. Research indicates that lecture-based courses are less effective than courses with more interactive approaches. Therefore, our study highlights the need to implement computer-based simulation games in MPA programs in Russian universities. Computer-based simulation games provide students with practical skills for their future careers.
Computer simulation of mechanical testing is used primarily for the correct interpretation of their results and is particularly relevant in cases, when the properties of the material during deformation are essentially nonlinear. For example: when we study mechanical properties of materials with high rate sensitivity. First of all it is superplastic titanium alloys. Superplastic materials exhibit the ability to severe plastic deformation without discontinuities if forming occurs in a narrow range of strain rates, specific to each alloy and temperature-dependent. In the study of superplastic materials, it’s necessary to maintain a constant rate of deformation of the sample. This is achieved by conducting an experiment with a special program loading, crosshead speed at which change during the experiment.
In this paper, we construct a new distribution corresponding to a real noble gas as well as the equation of state for it.
For a gas mixture, the new concept of number-theoretic internal energy is introduced. This energy does not depend on the masses of the miscible gases.
Computer simulations of electrostatic discharges (ESD) effect on high-power MOSFET-transistors with built-in protection have been carried out. It was found that the transistors with low gate-source capacitance are more sensitive to the ESD effect.The dependence between printed circuit board (PCB) capacity, causing breakdown of MOSFET-transistor gate dielectric, and ESD voltage was established. It is shown that for transistor haying low gate-source capacitance, the existence of the built-in protection does not prevent gate dielectric breakdown at electrostatic discharges. It is recommended to provide external ESD protection for high-power MOSFET-transistors with built-in protection having low gate-source capacitance, for example, having turned on the ESD protection diode in the electric circuit.