Marco Hülsmann

Marco Hülsmann
Hochschule Bonn-Rhein-Sieg · Department of Electrical Engineering, Mechanical Engineering, and Technical Journalism (EMT)

About

26
Publications
26,368
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254
Citations
Citations since 2017
4 Research Items
137 Citations
2017201820192020202120222023051015202530
2017201820192020202120222023051015202530
2017201820192020202120222023051015202530
2017201820192020202120222023051015202530

Publications

Publications (26)
Article
This contribution is a proof-of-concept that a diverse set of training observables leads to a meaningful force field even if a very limited number of thermodynamic state points (i.e. temperatures) is used. This approach generates optimized force-field parameters, enabling the user to extract additional information from MD simulations. The ultimate...
Article
Full-text available
Der vorliegende Übersichtsartikel berichtet über Fortschritte in der molekularen Modellierung und Simulation mittels massiv-paralleler Hoch- und Höchstleistungsrechner (HPC). Im SkaSim-Projekt arbeiteten dazu Partner aus der HPC-Community mit Anwendern aus Wissenschaft und Industrie zusammen. Ziel dabei war es mittels HPC-Methoden die Vorhersage vo...
Chapter
Ionic liquids are highly relevant for industrial applications as they stand out due to their special chemical and physical features, e.g. low vapor pressure, low melting point or extraordinary solution properties. The goal of this work is to study the capability of the three ionic liquids [C2MIM][NTf2], [C12MIM][NTf2] and [C2MIM][EtSO4] to diffuse...
Chapter
The paper describes methods for calculating chemical equilibria based on a constrained Gibbs free energy minimization. The methods allow the treatment of multicomponent systems with multiple phases, including gaseous phases, condensed phases, and stoichiometric phases. A special aspect is the detection and treatment of miscibility gaps. The underly...
Article
Full-text available
Molecular simulations are an important tool in the study of aqueous salt solutions. To predict the physical properties accurately and reliably, the molecular models must be tailored to reproduce experimental data. In this work, a combination of recent global and local optimization tools is used to derive force fields for MgCl2 (aq) and CaCl2 (aq)....
Chapter
Full-text available
A central goal of molecular simulations is to predict physical or chemical properties such that costly and elaborate experiments can be minimized. The reliable generation of molecular models is a critical issue to do so. Hence, striving for semiautomated and fully automated parameterization of entire force fields for molecular simulations, the auth...
Article
Full-text available
In this work, different global optimization techniques are assessed for the automated development of molecular force fields, as used in molecular dynamics and Monte Carlo simulations. The quest of finding suitable force field parameters is treated as a mathematical minimization problem. Intricate problem characteristics such as extremely costly and...
Conference Paper
Full-text available
Generally molecular dynamics simulations require the adaptation of different atom or molecular models to desired physcial or chemical properties. In this procedure the appropriate choice of force fields and of corresponding parameters is a crucial issue. In recent years, we developed modular program packages, which can be simply tuned to the diff...
Conference Paper
The practical applicability of atomistic soft matter simulations requires the construction of appropriate molecular models for a wide range of chemicals. The key to a quantitative property prediction is the accuracy of the simulation’s basis, i.e. the force field. This is particularly true for the intermolecular interactions. Manual adjustment and...
Article
Full-text available
Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of microscopic on macroscopic phenomena. Accurate molecular models are indispensable for such simulations...
Article
Full-text available
Computer simulations of chemical systems, especially systems of condensed matter, are highly important for both scientific and industrial applications. Thereby, molecular interactions are modeled on a microscopic level in order to study their impact on macroscopic phenomena. To be capable of predicting physical properties quantitatively, accurate m...
Article
Full-text available
Computer simulations of chemical systems can be used to reliably predict physical properties. Accurate molecular models, which are indispensable, are mathematically described by force fields, which have to be parameterized. Recently, an automated gradient-based parametrization procedure was published by the authors based on the minimization of a lo...
Article
Full-text available
Computer simulations of chemical systems can be used to reliably predict physical properties. Accurate molecular models, which are indispensable, are mathematically described by force elds, which have to be parameterized. Recently, an automated gradient-based parametrization procedure was published by the authors based on the minimization of a loss...
Article
Full-text available
In the framework of the Industrial Fluid Properties Simulation Challenge 2010, liquid–liquid equilibria of dipropylene glycol dimethyl ether and water are determined by molecular dynamics simulation. A new force field for the ether was developed and combined with a water model from the literature (TIP4P/2005). According to the specifications of the...
Conference Paper
Full-text available
In this paper, various enhanced sales forecast methodologies and models for the automobile market are presented. The methods used deliver highly accurate predictions while maintaining the ability to explain the underlying model at the same time. The representation of the economic training data is discussed, as well as its effects on the newly regis...
Article
Full-text available
In this paper, various enhanced sales forecast methodologies and models for the automobile market are presented. The methods used deliver highly accurate predictions while maintaining the ability to explain the underlying model at the same time. The representation of the economic training data is discussed, as well as its effects on the newly regis...
Article
Full-text available
In this study, the recently developed gradient-based optimisation workflow for the automated development of molecular models is for the first time applied to the parameterisation of force fields for molecular dynamics simulations. As a proof-ofconcept, two small molecules (benzene and phosgene) are considered. In order to optimise the underlying in...
Article
Full-text available
In the pursuit to study the parameterization problem of molecular models with a broad perspective, this paper is focused on an isolated aspect: It is investigated, by which algorithms parameters can be best optimized simultaneously to different types of target data (experimental or theoretical) over a range of temperatures with the lowest number of...
Article
Full-text available
The concept, issues of implementation and file formats of the GRadient-based Optimization Workflow for the Automated Development of Molecular Models ‘GROW’ (version 1.0) software tool are described. It enables users to perform automated optimizations of force field parameters for atomistic molecular simulations by an iterative, gradient-based optim...
Conference Paper
Nowadays, molecular simulations are widely used to support the development process for new materials. Through simulations researchers are capable of predicting general trends quite well. But the key to quantitatively correct property predictions is the accuracy of a simulation's foundation, the force field. A force field describes the intra- and in...
Conference Paper
Full-text available
In this contribution, various sales forecast models for the German automobile market are developed and tested. Our most important criteria for the assessment of these models are the quality of the prediction as well as an easy explicability. Yearly, quarterly and monthly data for newly registered automobiles from 1992 to 2007 serve as the basis for...
Conference Paper
In this paper we consider multiclass learning tasks based on Support Vector Machines (SVMs). In this regard, currently used methods are One-Against-All or One-Against-One, but there is much need for improvements in the field of multiclass learning. We developed a novel combination algorithm called Comb-ECOC, which is based on posterior class probab...

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Projects

Projects (3)
Project
COFFE represents the sum of our past efforts to semi-automatically derive optimized full-atomistic force fields for organic compounds. It includes mathematical optimization strategies as well as code bits like GROW, Wolf2Pack, SpaGROW, or CoSMoS.
Archived project
https://www.h-brs.de/de/mottsal-modellierung-und-optimierung-transdermaler-therapeutischer-systeme Durch Berücksichtigung der Patienteneigenschaften Hauttyp, Hauttextur, Transpirationsverhalten usw. im Aufbau der Transdermalen Therapiesysteme TTS (Wirkstoff- Therapiepflaster) könnten die Effektivität der Wirkstoffe erhöht und die Nebenwirkungen durch Kombination von optimierter Dosierung und hautadaptiertem Verhalten reduziert werden. Hieraus ergeben sich folgende Projektziele: · Entwicklung einer applikationsnahen Charakterisierungsmethodik, die das zeitabhängige Werkstoffverhalten von TTS in Bezug zum substratabhängigen Adhäsions und Löseverhalten unter Einschluss von Alterungseffekten darstellen kann und bereits im Entwicklungsstadium Vorhersagen des zu erwartenden Verhaltens in der Anwendung erlaubt. · Entwicklung von synthetischen Substraten mit hautähnlichen Eigenschaften hinsichtlich der Oberfläche (Textur, Oberflächenspannung, chemisch-physikalische Beschaffenheit) und des Werkstoffverhaltens, um zwischen verschiedenen Hauttypen unterscheiden zu können mit dem Ziel hauttyp-optimierter TTS. · Modellierung der Vorgänge in der Grenzschicht von TTS und synthetischem Hautsubstrat auf molekularer Ebene, um zu einem grundlegenden Verständnis des Adhäsions- und Löseverhaltens zu kommen sowie die jeweiligen experimentellen Befunde auf eine molekulare Erklärungsbasis zu stellen. · Entwicklung eines mesoskopischen Modells, das eine Vorhersage des makroskopischen zeitabhängigen Werkstoffverhaltens aufgrund der angestrebten Hafteigenschaften ermöglicht. In der Summe führt die Erreichung dieser Ziele zu personenindividualisierten TTS, wodurch deren Leistungsfähigkeit in Bezug auf Adhäsionsverhalten, Tragekomfort und optimierter Wirkstofffreisetzung signifikant erhöht wird.